NP-MRD: Showing NP-Card for Rubiarbonone D (NP0001533)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-08-26 20:36:14 UTC

Updated at

2021-08-10 02:55:03 UTC

NP-MRD ID

NP0001533

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rubiarbonone D

Description

(1S,2S,5S,6S,8R,9S,10R,14S,19R,21S)-8,21-dihydroxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-12-en-17-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Rubiarbonone D is found in Rubia yunnanensis. Based on a literature review very few articles have been published on (1S,2S,5S,6S,8R,9S,10R,14S,19R,21S)-8,21-dihydroxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-12-en-17-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652308262022362D          

 81 85  0  0  1  0            999 V2000
    4.4095   -1.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979   -1.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0148   -0.8005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991   -0.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8322    0.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    1.6836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687    1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8452    0.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    1.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5194    1.9733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288    2.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    2.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8477    2.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938    2.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.0579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7573    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520    2.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    2.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    1.0704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    2.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012    2.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    2.3295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2109    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510    2.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    2.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    2.2270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1892    0.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -1.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968   -1.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -1.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4157   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447   -1.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -0.9170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -0.6235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6607    0.4235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9410   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -0.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -1.1456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -0.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -0.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    2.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    1.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    0.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    1.4569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    2.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    2.7670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9627    1.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    2.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    2.6486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.8162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0941    1.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    2.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    3.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 44 49  1  0  0  0  0
  3 49  1  0  0  0  0
 20 49  1  0  0  0  0
 49 50  1  1  0  0  0
 38 51  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 64 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
 64 73  1  0  0  0  0
 51 73  1  0  0  0  0
 73 74  1  1  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
 36 78  1  0  0  0  0
 78 79  1  1  0  0  0
 78 80  1  6  0  0  0
 80 81  1  0  0  0  0
M  END

NP0001533
     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    6.9384   -0.1341    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351    0.8207   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    1.8547    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -0.0217    0.0092 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6160   -1.0303   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069   -1.1428   -1.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0025   -2.5317   -1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -0.6030   -0.5903 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2138    0.6191   -0.2163 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3465    1.6197   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    1.3032    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    1.4203    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.0680    0.6012 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7943   -0.7905    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    0.2951    0.5556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7584   -0.4998   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -1.4354   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -1.7767   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -0.4420   -0.7207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5908    0.4220   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -0.2017   -0.6633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3357    1.2686   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048   -0.9584   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470   -0.5175   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868    0.0462   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089    0.9242   -0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246   -0.4606    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016   -1.8284    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724    0.4165    1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -0.5845    0.6481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2421    0.1680    1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    0.1388    1.8754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4026    1.2248    2.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394    0.4763   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8597   -0.9611   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153   -0.4798    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589    1.2432   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    2.8630    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    1.8752    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033    1.7813    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -0.5716    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -0.6529   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -1.9865   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -0.6909   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -2.9735   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -1.3687    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    2.3432   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.2892   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    1.2154   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    2.3792    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    0.9350    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    2.2085    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    1.6940    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -1.8198    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -0.2516    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -0.8018    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    1.3780    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -2.0458   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -2.1860   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -2.5150   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    1.4230   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    0.4545   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -0.0163   -2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    1.4535   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    1.8821   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    1.7071   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -0.6141   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -2.0438   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019    0.2140   -2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724   -1.4053   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0722   -1.6650    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9607   -2.3297   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -2.4256    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677    1.5043    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9980    0.3438    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321    0.0974    2.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922   -1.6709    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701    1.1923    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -0.3050    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -0.8442    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    2.0203    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 16 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  9  4  1  0
 19 13  1  0
 30 21  1  0
 19  8  1  0
 32 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  1
  5 42  1  0
  5 43  1  0
  6 44  1  6
  7 45  1  0
  8 46  1  1
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  6
 17 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  1
 31 78  1  0
 31 79  1  0
 32 80  1  1
 33 81  1  0
M  END


  Mrv1652308262022362D          

 81 85  0  0  1  0            999 V2000
    4.4095   -1.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979   -1.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0148   -0.8005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991   -0.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8322    0.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    1.6836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687    1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8452    0.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    1.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5194    1.9733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288    2.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    2.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8477    2.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938    2.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.0579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7573    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520    2.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    2.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    1.0704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    2.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012    2.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    2.3295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2109    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510    2.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    2.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    2.2270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1892    0.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -1.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968   -1.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -1.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4157   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447   -1.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -0.9170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -0.6235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6607    0.4235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9410   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -0.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -1.1456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -0.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -0.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    2.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    1.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    0.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    1.4569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    2.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    2.7670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9627    1.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    2.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    2.6486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.8162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0941    1.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    2.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    3.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 44 49  1  0  0  0  0
  3 49  1  0  0  0  0
 20 49  1  0  0  0  0
 49 50  1  1  0  0  0
 38 51  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 64 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
 64 73  1  0  0  0  0
 51 73  1  0  0  0  0
 73 74  1  1  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
 36 78  1  0  0  0  0
 78 79  1  1  0  0  0
 78 80  1  6  0  0  0
 80 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001533

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]4([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-17(2)19-15-21(32)25-28(19,6)13-14-29(7)24-18(9-12-30(25,29)8)27(5)11-10-23(33)26(3,4)22(27)16-20(24)31/h9,17,19-22,24-25,31-32H,10-16H2,1-8H3/t19-,20-,21+,22-,24-,25-,27+,28-,29-,30+/m0/s1

> <INCHI_KEY>
GJCFGYOIXLZELH-LHASHULKSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.48166604564044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,8R,9S,10R,14S,19R,21S)-8,21-dihydroxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-17-one

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.336110922333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.6894536248437

> <JCHEM_PKA_STRONGEST_BASIC>
-0.14492419847611726

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
134.3435

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,8R,9S,10R,14S,19R,21S)-8,21-dihydroxy-6-isopropyl-2,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001533
     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    6.9384   -0.1341    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351    0.8207   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    1.8547    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -0.0217    0.0092 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6160   -1.0303   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069   -1.1428   -1.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0025   -2.5317   -1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -0.6030   -0.5903 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2138    0.6191   -0.2163 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3465    1.6197   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    1.3032    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    1.4203    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.0680    0.6012 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7943   -0.7905    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    0.2951    0.5556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7584   -0.4998   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -1.4354   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -1.7767   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -0.4420   -0.7207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5908    0.4220   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -0.2017   -0.6633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3357    1.2686   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048   -0.9584   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470   -0.5175   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868    0.0462   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089    0.9242   -0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246   -0.4606    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016   -1.8284    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724    0.4165    1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -0.5845    0.6481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2421    0.1680    1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    0.1388    1.8754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4026    1.2248    2.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394    0.4763   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8597   -0.9611   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153   -0.4798    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589    1.2432   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    2.8630    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    1.8752    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033    1.7813    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -0.5716    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -0.6529   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -1.9865   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -0.6909   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -2.9735   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -1.3687    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    2.3432   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.2892   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    1.2154   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    2.3792    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    0.9350    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    2.2085    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    1.6940    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -1.8198    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -0.2516    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -0.8018    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    1.3780    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -2.0458   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -2.1860   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -2.5150   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    1.4230   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    0.4545   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -0.0163   -2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    1.4535   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    1.8821   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    1.7071   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -0.6141   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -2.0438   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019    0.2140   -2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724   -1.4053   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0722   -1.6650    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9607   -2.3297   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -2.4256    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677    1.5043    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9980    0.3438    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321    0.0974    2.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922   -1.6709    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701    1.1923    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -0.3050    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -0.8442    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    2.0203    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 16 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  9  4  1  0
 19 13  1  0
 30 21  1  0
 19  8  1  0
 32 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  1
  5 42  1  0
  5 43  1  0
  6 44  1  6
  7 45  1  0
  8 46  1  1
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  6
 17 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  1
 31 78  1  0
 31 79  1  0
 32 80  1  1
 33 81  1  0
M  END

HEADER    PROTEIN                                 26-AUG-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-AUG-20         0                                  
HETATM    1  H   UNK     0       8.231  -2.462   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0       9.703  -2.008   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.046  -0.507   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      11.228  -1.494   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      11.462   0.098   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      12.878  -0.507   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0      12.910   0.621   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      11.324   1.632   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      12.753   1.058   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      12.484   2.645   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      11.027   3.143   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      13.941   2.146   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      14.644   0.776   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      15.449   2.462   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      14.036   3.684   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      12.187   4.156   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      13.719   4.000   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      12.782   5.576   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      11.002   5.139   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       9.823   1.975   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.747   3.207   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      11.297   4.645   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      10.355   4.696   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       9.560   4.187   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       9.073   3.320   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       8.283   1.998   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       8.305   4.655   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       7.534   3.343   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       7.282   4.863   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.367   4.348   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       6.743   2.022   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.994   3.367   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       5.882   4.903   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       7.268   4.232   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.672   4.157   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       5.204   2.045   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0       5.953   0.700   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0       4.413   0.723   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.163  -0.622   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       5.140  -2.162   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0       6.703  -0.645   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0       6.154  -2.084   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.207  -2.100   0.000  0.00  0.00           H+0
HETATM   44  C   UNK     0       7.493   0.676   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.243  -0.669   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0       8.857  -2.081   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.376  -1.712   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.701  -1.164   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0       9.033   0.653   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0      10.567   0.791   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0       2.874   0.747   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.623  -0.599   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0       2.518  -1.671   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.600  -2.138   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.695  -1.704   0.000  0.00  0.00           H+0
HETATM   56  C   UNK     0       2.083  -0.575   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.208  -1.843   0.000  0.00  0.00           H+0
HETATM   59  C   UNK     0       0.543  -0.552   0.000  0.00  0.00           C+0
HETATM   60  H   UNK     0      -0.996  -0.512   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.275  -1.856   0.000  0.00  0.00           H+0
HETATM   62  C   UNK     0      -0.206   0.793   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -1.746   0.817   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       0.584   2.115   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.855   2.664   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0      -0.306   4.103   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.294   3.213   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.404   1.225   0.000  0.00  0.00           H+0
HETATM   69  C   UNK     0       0.875   3.628   0.000  0.00  0.00           C+0
HETATM   70  H   UNK     0       2.118   2.719   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.227   4.365   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.785   5.165   0.000  0.00  0.00           H+0
HETATM   73  C   UNK     0       2.124   2.092   0.000  0.00  0.00           C+0
HETATM   74  H   UNK     0       3.664   2.068   0.000  0.00  0.00           H+0
HETATM   75  C   UNK     0       2.914   3.414   0.000  0.00  0.00           C+0
HETATM   76  H   UNK     0       4.070   4.431   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.085   4.944   0.000  0.00  0.00           H+0
HETATM   78  C   UNK     0       4.454   3.390   0.000  0.00  0.00           C+0
HETATM   79  H   UNK     0       5.776   2.600   0.000  0.00  0.00           H+0
HETATM   80  O   UNK     0       5.244   4.712   0.000  0.00  0.00           O+0
HETATM   81  H   UNK     0       4.844   6.199   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   49                                             
CONECT    4    3                                                            
CONECT    5    3    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10   20                                             
CONECT    9    8                                                            
CONECT   10    8   11   12   16                                             
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   10   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20    8   21   25   49                                             
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   20   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   36   44                                             
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   31   37   38   78                                             
CONECT   37   36                                                            
CONECT   38   36   39   51                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   31   45   49                                             
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   44    3   20   50                                             
CONECT   50   49                                                            
CONECT   51   38   52   56   73                                             
CONECT   52   51   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
CONECT   56   51   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   69   73                                             
CONECT   65   64   66   67   68                                             
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   65                                                            
CONECT   69   64   70   71   72                                             
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   69                                                            
CONECT   73   64   51   74   75                                             
CONECT   74   73                                                            
CONECT   75   73   76   77   78                                             
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   75   36   79   80                                             
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

COMPND    NP0001533
HETATM    1  C1  UNL     1       6.938  -0.134   0.049  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.735   0.821  -0.087  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.914   1.855   0.972  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.530  -0.022   0.009  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.616  -1.030  -1.146  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.207  -1.143  -1.726  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.002  -2.532  -1.898  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.417  -0.603  -0.590  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.214   0.619  -0.216  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.347   1.620  -1.334  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.597   1.303   0.949  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.102   1.420   0.874  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.421   0.068   0.601  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.794  -0.790   1.763  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.043   0.295   0.556  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.758  -0.500  -0.452  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.142  -1.435  -1.131  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.305  -1.777  -0.953  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.984  -0.442  -0.721  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.591   0.422  -1.879  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.195  -0.202  -0.663  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.336   1.269  -0.973  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.805  -0.958  -1.823  1.00  0.00           C  
HETATM   24  C23 UNL     1      -5.247  -0.517  -1.927  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.787   0.046  -0.684  1.00  0.00           C  
HETATM   26  O2  UNL     1      -6.609   0.924  -0.729  1.00  0.00           O  
HETATM   27  C25 UNL     1      -5.325  -0.461   0.630  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.002  -1.828   0.807  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.872   0.417   1.716  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.837  -0.584   0.648  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.242   0.168   1.777  1.00  0.00           C  
HETATM   32  C30 UNL     1      -1.755   0.139   1.875  1.00  0.00           C  
HETATM   33  O3  UNL     1      -1.403   1.225   2.674  1.00  0.00           O  
HETATM   34  H1  UNL     1       7.839   0.476  -0.079  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.860  -0.961  -0.682  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.915  -0.480   1.105  1.00  0.00           H  
HETATM   37  H4  UNL     1       5.859   1.243  -1.128  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.978   2.863   0.466  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.152   1.875   1.748  1.00  0.00           H  
HETATM   40  H7  UNL     1       6.903   1.781   1.515  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.562  -0.572   0.989  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.254  -0.653  -1.958  1.00  0.00           H  
HETATM   43  H10 UNL     1       5.010  -1.987  -0.785  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.109  -0.691  -2.695  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.802  -2.973  -1.037  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.622  -1.369   0.221  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.149   2.343  -0.993  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.448   2.289  -1.422  1.00  0.00           H  
HETATM   49  H16 UNL     1       3.696   1.215  -2.278  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.956   2.379   0.929  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.953   0.935   1.942  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.745   2.209   0.216  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.756   1.694   1.911  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.460  -1.820   1.730  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.408  -0.252   2.683  1.00  0.00           H  
HETATM   56  H23 UNL     1       1.894  -0.802   1.999  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.238   1.378   0.270  1.00  0.00           H  
HETATM   58  H25 UNL     1      -1.669  -2.046  -1.896  1.00  0.00           H  
HETATM   59  H26 UNL     1       0.702  -2.186  -1.911  1.00  0.00           H  
HETATM   60  H27 UNL     1       0.490  -2.515  -0.185  1.00  0.00           H  
HETATM   61  H28 UNL     1       0.219   1.423  -1.590  1.00  0.00           H  
HETATM   62  H29 UNL     1       1.442   0.455  -2.590  1.00  0.00           H  
HETATM   63  H30 UNL     1      -0.232  -0.016  -2.511  1.00  0.00           H  
HETATM   64  H31 UNL     1      -4.093   1.454  -1.791  1.00  0.00           H  
HETATM   65  H32 UNL     1      -3.645   1.882  -0.132  1.00  0.00           H  
HETATM   66  H33 UNL     1      -2.388   1.707  -1.382  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.291  -0.614  -2.744  1.00  0.00           H  
HETATM   68  H35 UNL     1      -3.698  -2.044  -1.751  1.00  0.00           H  
HETATM   69  H36 UNL     1      -5.402   0.214  -2.745  1.00  0.00           H  
HETATM   70  H37 UNL     1      -5.872  -1.405  -2.190  1.00  0.00           H  
HETATM   71  H38 UNL     1      -7.072  -1.665   1.036  1.00  0.00           H  
HETATM   72  H39 UNL     1      -5.961  -2.330  -0.203  1.00  0.00           H  
HETATM   73  H40 UNL     1      -5.516  -2.426   1.583  1.00  0.00           H  
HETATM   74  H41 UNL     1      -5.668   1.504   1.532  1.00  0.00           H  
HETATM   75  H42 UNL     1      -6.998   0.344   1.635  1.00  0.00           H  
HETATM   76  H43 UNL     1      -5.632   0.097   2.731  1.00  0.00           H  
HETATM   77  H44 UNL     1      -3.592  -1.671   0.799  1.00  0.00           H  
HETATM   78  H45 UNL     1      -3.670   1.192   1.786  1.00  0.00           H  
HETATM   79  H46 UNL     1      -3.635  -0.305   2.727  1.00  0.00           H  
HETATM   80  H47 UNL     1      -1.479  -0.844   2.296  1.00  0.00           H  
HETATM   81  H48 UNL     1      -1.791   2.020   2.261  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5    9   41
CONECT    5    6   42   43
CONECT    6    7    8   44
CONECT    7   45
CONECT    8    9   19   46
CONECT    9   10   11
CONECT   10   47   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   15   19
CONECT   14   54   55   56
CONECT   15   16   32   57
CONECT   16   17   17   21
CONECT   17   18   58
CONECT   18   19   59   60
CONECT   19   20
CONECT   20   61   62   63
CONECT   21   22   23   30
CONECT   22   64   65   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   26   27
CONECT   27   28   29   30
CONECT   28   71   72   73
CONECT   29   74   75   76
CONECT   30   31   77
CONECT   31   32   78   79
CONECT   32   33   80
CONECT   33   81
END

NP0001533
     RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
    6.9384   -0.1341    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351    0.8207   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    1.8547    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -0.0217    0.0092 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6160   -1.0303   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069   -1.1428   -1.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0025   -2.5317   -1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -0.6030   -0.5903 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2138    0.6191   -0.2163 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3465    1.6197   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    1.3032    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    1.4203    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.0680    0.6012 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7943   -0.7905    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    0.2951    0.5556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7584   -0.4998   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -1.4354   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -1.7767   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -0.4420   -0.7207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5908    0.4220   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -0.2017   -0.6633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3357    1.2686   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048   -0.9584   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470   -0.5175   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868    0.0462   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089    0.9242   -0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246   -0.4606    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016   -1.8284    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724    0.4165    1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -0.5845    0.6481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2421    0.1680    1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    0.1388    1.8754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4026    1.2248    2.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394    0.4763   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8597   -0.9611   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153   -0.4798    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589    1.2432   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    2.8630    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    1.8752    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033    1.7813    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -0.5716    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -0.6529   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -1.9865   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -0.6909   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -2.9735   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -1.3687    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    2.3432   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.2892   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    1.2154   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    2.3792    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    0.9350    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    2.2085    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    1.6940    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -1.8198    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -0.2516    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -0.8018    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    1.3780    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -2.0458   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -2.1860   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -2.5150   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    1.4230   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    0.4545   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -0.0163   -2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    1.4535   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    1.8821   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    1.7071   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -0.6141   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -2.0438   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019    0.2140   -2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724   -1.4053   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0722   -1.6650    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9607   -2.3297   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -2.4256    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677    1.5043    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9980    0.3438    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321    0.0974    2.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922   -1.6709    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701    1.1923    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -0.3050    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -0.8442    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    2.0203    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 16 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  9  4  1  0
 19 13  1  0
 30 21  1  0
 19  8  1  0
 32 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  1
  5 42  1  0
  5 43  1  0
  6 44  1  6
  7 45  1  0
  8 46  1  1
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  6
 17 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  1
 31 78  1  0
 31 79  1  0
 32 80  1  1
 33 81  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₃

Average Mass

456.7110 Da

Monoisotopic Mass

456.36035 Da

IUPAC Name

(1S,2S,5S,6S,8R,9S,10R,14S,19R,21S)-8,21-dihydroxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-17-one

Traditional Name

(1S,2S,5S,6S,8R,9S,10R,14S,19R,21S)-8,21-dihydroxy-6-isopropyl-2,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-17-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]4([H])O[H]

InChI Identifier

InChI=1S/C30H48O3/c1-17(2)19-15-21(32)25-28(19,6)13-14-29(7)24-18(9-12-30(25,29)8)27(5)11-10-23(33)26(3,4)22(27)16-20(24)31/h9,17,19-22,24-25,31-32H,10-16H2,1-8H3/t19-,20-,21+,22-,24-,25-,27+,28-,29-,30+/m0/s1

InChI Key

GJCFGYOIXLZELH-LHASHULKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400Mz MHz, CDCL3, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400Mz, CDCL3, simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-08-26	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Rubia yunnanensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
1-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Steroid
Cyclic alcohol
Cyclic ketone
Ketone
Secondary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.38	ALOGPS
logP	5.34	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	19.69	ChemAxon
pKa (Strongest Basic)	-0.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.34 m³·mol⁻¹	ChemAxon
Polarizability	55.48 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10001238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11826588

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Rubiarbonone D (NP0001533)

MOL for NP0001533 (Rubiarbonone D)

3D MOL for NP0001533 (Rubiarbonone D)

3D SDF for NP0001533 (Rubiarbonone D)

3D-SDF for NP0001533 (Rubiarbonone D)

PDB for NP0001533 (Rubiarbonone D)

3D PDB for NP0001533 (Rubiarbonone D)

SMILES for NP0001533 (Rubiarbonone D)

INCHI for NP0001533 (Rubiarbonone D)

Structure for NP0001533 (Rubiarbonone D)

3D Structure for NP0001533 (Rubiarbonone D)