NP-MRD: Showing NP-Card for Ganocalidophin A (NP0043879)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-22 17:27:13 UTC

Updated at

2021-06-22 17:27:13 UTC

NP-MRD ID

NP0043879

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganocalidophin A

Description

Ganocalidophin A belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Ganocalidophin A is found in Ganoderma sinense. It was first documented in 2021 (PMID: 34607427). Based on a literature review a significant number of articles have been published on Ganocalidophin A (PMID: 34588859) (PMID: 34569051) (PMID: 34553697) (PMID: 34552118).

Structure

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


  Mrv1652306222119272D          

 32 35  0  0  1  0            999 V2000
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -4.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 12  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  1  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END

NP0043879
     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    5.1269    0.9415    1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6134    0.0694    0.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7508   -0.9310    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963   -0.8543   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -0.2689    0.2255 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3902    1.1858    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -0.5118   -0.6635 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9480   -2.0305   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -2.2361   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -0.8497   -1.2550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5869   -0.0760   -2.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.7304   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.6144   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -1.5280   -1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4822   -2.2485   -2.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -0.5957   -0.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0687    0.5633   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629    1.0381   -0.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3936    2.3642   -0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3968    0.8990    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019    1.0958    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -0.0855    0.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0377   -1.2393    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    0.3794   -0.3892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2032    1.0325    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    1.0576    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -0.3134   -0.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4687   -1.1475    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504    0.9026   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6142    1.4303    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916    0.0492   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634    2.0349   -0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    0.4692    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    1.9766    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468    1.1182    2.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4627   -0.5357    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427   -1.6406   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765   -1.7056    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -1.9291   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.4393   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -0.7666    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    1.7416   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    1.5050    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    1.5183   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -0.0174   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -2.6548   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -2.2919   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -2.6160   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -2.8951   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -0.6821   -3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -2.4558   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189   -1.1950   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6030    0.3373   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3712    1.3942   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9255    0.3461   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2185    2.5402    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5829   -0.1211    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8596    1.5913    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    2.0512    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    1.0270    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081   -1.6158    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498   -2.1024    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -0.9773    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    1.1735   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    0.6716    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    2.1312    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    1.7977   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    1.4218    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -1.7588    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -0.4785    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -1.8381    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9215    0.6838    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051    1.7422    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    2.3239    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    0.6551   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7242   -0.7436   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830   -0.3509   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025    1.9512   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
  2 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 27  7  1  0
 27 10  1  0
 24 12  1  0
 22 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  6
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 13 51  1  0
 16 52  1  1
 17 53  1  0
 17 54  1  0
 18 55  1  1
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  6
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
M  END


  Mrv1652306222119272D          

 32 35  0  0  1  0            999 V2000
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -4.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 12  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  1  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043879

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@H](C)C(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O4/c1-17(7-8-18(2)25(3,4)31)20-11-14-28(32)22-16-24(30)23-15-19(29)9-12-26(23,5)21(22)10-13-27(20,28)6/h16-21,23,29,31-32H,7-15H2,1-6H3/t17-,18+,19-,20-,21+,23+,26-,27-,28-/m1/s1

> <INCHI_KEY>
SHEXVLKGCVJHHF-PZRVIACFSA-N

> <FORMULA>
C28H46O4

> <MOLECULAR_WEIGHT>
446.672

> <EXACT_MASS>
446.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.42943067037471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,7R,11S,14R,15R)-5,11-dihydroxy-14-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.43984947

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.248688032065164

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.766718080620926

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0078961359315675

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
128.94229999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,7R,11S,14R,15R)-5,11-dihydroxy-14-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043879
     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    5.1269    0.9415    1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6134    0.0694    0.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7508   -0.9310    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963   -0.8543   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -0.2689    0.2255 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3902    1.1858    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -0.5118   -0.6635 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9480   -2.0305   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -2.2361   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -0.8497   -1.2550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5869   -0.0760   -2.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.7304   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.6144   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -1.5280   -1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4822   -2.2485   -2.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -0.5957   -0.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0687    0.5633   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629    1.0381   -0.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3936    2.3642   -0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3968    0.8990    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019    1.0958    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -0.0855    0.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0377   -1.2393    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    0.3794   -0.3892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2032    1.0325    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    1.0576    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -0.3134   -0.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4687   -1.1475    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504    0.9026   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6142    1.4303    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916    0.0492   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634    2.0349   -0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    0.4692    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    1.9766    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468    1.1182    2.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4627   -0.5357    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427   -1.6406   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765   -1.7056    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -1.9291   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.4393   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -0.7666    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    1.7416   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    1.5050    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    1.5183   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -0.0174   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -2.6548   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -2.2919   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -2.6160   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -2.8951   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -0.6821   -3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -2.4558   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189   -1.1950   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6030    0.3373   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3712    1.3942   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9255    0.3461   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2185    2.5402    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5829   -0.1211    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8596    1.5913    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    2.0512    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    1.0270    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081   -1.6158    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498   -2.1024    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -0.9773    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    1.1735   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    0.6716    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    2.1312    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    1.7977   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    1.4218    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -1.7588    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -0.4785    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -1.8381    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9215    0.6838    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051    1.7422    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    2.3239    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    0.6551   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7242   -0.7436   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830   -0.3509   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025    1.9512   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
  2 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 27  7  1  0
 27 10  1  0
 24 12  1  0
 22 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  6
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 13 51  1  0
 16 52  1  1
 17 53  1  0
 17 54  1  0
 18 55  1  1
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  6
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.104  -9.089   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.375  -6.928   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.057  -8.818   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   27                                             
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   12   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    7   10   28                                             
CONECT   28   27                                                            
CONECT   29    2   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    NP0043879
HETATM    1  C1  UNL     1       5.127   0.941   1.975  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.613   0.069   0.853  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.751  -0.931   0.282  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.496  -0.854  -0.401  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.257  -0.269   0.226  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.390   1.186   0.518  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.095  -0.512  -0.664  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.948  -2.030  -0.953  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.495  -2.236  -1.346  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.063  -0.850  -1.255  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.587  -0.076  -2.356  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.498  -0.730  -1.125  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.293  -1.614  -1.700  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.732  -1.528  -1.597  1.00  0.00           C  
HETATM   15  O2  UNL     1      -5.482  -2.248  -2.306  1.00  0.00           O  
HETATM   16  C14 UNL     1      -5.347  -0.596  -0.659  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.069   0.563  -1.240  1.00  0.00           C  
HETATM   18  C16 UNL     1      -7.063   1.038  -0.170  1.00  0.00           C  
HETATM   19  O3  UNL     1      -7.394   2.364  -0.337  1.00  0.00           O  
HETATM   20  C17 UNL     1      -6.397   0.899   1.183  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.902   1.096   1.121  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.325  -0.085   0.347  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.038  -1.239   1.258  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.106   0.379  -0.389  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.203   1.033   0.607  1.00  0.00           C  
HETATM   26  C23 UNL     1      -0.730   1.058   0.210  1.00  0.00           C  
HETATM   27  C24 UNL     1      -0.280  -0.313  -0.060  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.469  -1.147   1.181  1.00  0.00           C  
HETATM   29  C26 UNL     1       6.450   0.903  -0.081  1.00  0.00           C  
HETATM   30  C27 UNL     1       7.614   1.430   0.778  1.00  0.00           C  
HETATM   31  C28 UNL     1       7.092   0.049  -1.165  1.00  0.00           C  
HETATM   32  O4  UNL     1       5.863   2.035  -0.580  1.00  0.00           O  
HETATM   33  H1  UNL     1       4.269   0.469   2.517  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.903   1.977   1.637  1.00  0.00           H  
HETATM   35  H3  UNL     1       5.947   1.118   2.752  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.463  -0.536   1.407  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.443  -1.641  -0.353  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.576  -1.706   1.155  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.153  -1.929  -0.641  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.541  -0.439  -1.455  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.088  -0.767   1.225  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.608   1.742  -0.074  1.00  0.00           H  
HETATM   43  H11 UNL     1       2.322   1.505   1.543  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.318   1.518  -0.036  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.145  -0.017  -1.619  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.197  -2.655  -0.115  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.562  -2.292  -1.841  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.581  -2.616  -2.397  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.062  -2.895  -0.671  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.620  -0.682  -3.132  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.872  -2.456  -2.285  1.00  0.00           H  
HETATM   52  H20 UNL     1      -6.119  -1.195  -0.090  1.00  0.00           H  
HETATM   53  H21 UNL     1      -6.603   0.337  -2.186  1.00  0.00           H  
HETATM   54  H22 UNL     1      -5.371   1.394  -1.435  1.00  0.00           H  
HETATM   55  H23 UNL     1      -7.925   0.346  -0.238  1.00  0.00           H  
HETATM   56  H24 UNL     1      -8.219   2.540   0.163  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.583  -0.121   1.577  1.00  0.00           H  
HETATM   58  H26 UNL     1      -6.860   1.591   1.930  1.00  0.00           H  
HETATM   59  H27 UNL     1      -4.593   2.051   0.694  1.00  0.00           H  
HETATM   60  H28 UNL     1      -4.520   1.027   2.145  1.00  0.00           H  
HETATM   61  H29 UNL     1      -5.008  -1.616   1.689  1.00  0.00           H  
HETATM   62  H30 UNL     1      -3.650  -2.102   0.677  1.00  0.00           H  
HETATM   63  H31 UNL     1      -3.333  -0.977   2.044  1.00  0.00           H  
HETATM   64  H32 UNL     1      -3.421   1.173  -1.155  1.00  0.00           H  
HETATM   65  H33 UNL     1      -2.301   0.672   1.620  1.00  0.00           H  
HETATM   66  H34 UNL     1      -2.487   2.131   0.634  1.00  0.00           H  
HETATM   67  H35 UNL     1      -0.603   1.798  -0.606  1.00  0.00           H  
HETATM   68  H36 UNL     1      -0.242   1.422   1.163  1.00  0.00           H  
HETATM   69  H37 UNL     1       0.415  -1.759   1.460  1.00  0.00           H  
HETATM   70  H38 UNL     1      -0.732  -0.478   2.034  1.00  0.00           H  
HETATM   71  H39 UNL     1      -1.300  -1.838   1.011  1.00  0.00           H  
HETATM   72  H40 UNL     1       7.922   0.684   1.535  1.00  0.00           H  
HETATM   73  H41 UNL     1       8.405   1.742   0.099  1.00  0.00           H  
HETATM   74  H42 UNL     1       7.245   2.324   1.335  1.00  0.00           H  
HETATM   75  H43 UNL     1       7.745   0.655  -1.824  1.00  0.00           H  
HETATM   76  H44 UNL     1       7.724  -0.744  -0.738  1.00  0.00           H  
HETATM   77  H45 UNL     1       6.283  -0.351  -1.830  1.00  0.00           H  
HETATM   78  H46 UNL     1       5.503   1.951  -1.480  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   29   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6    7   41
CONECT    6   42   43   44
CONECT    7    8   27   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   12   27
CONECT   11   50
CONECT   12   13   13   24
CONECT   13   14   51
CONECT   14   15   15   16
CONECT   16   17   22   52
CONECT   17   18   53   54
CONECT   18   19   20   55
CONECT   19   56
CONECT   20   21   57   58
CONECT   21   22   59   60
CONECT   22   23   24
CONECT   23   61   62   63
CONECT   24   25   64
CONECT   25   26   65   66
CONECT   26   27   67   68
CONECT   27   28
CONECT   28   69   70   71
CONECT   29   30   31   32
CONECT   30   72   73   74
CONECT   31   75   76   77
CONECT   32   78
END

NP0043879
     RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
    5.1269    0.9415    1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6134    0.0694    0.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7508   -0.9310    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963   -0.8543   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -0.2689    0.2255 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3902    1.1858    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -0.5118   -0.6635 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9480   -2.0305   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -2.2361   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -0.8497   -1.2550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5869   -0.0760   -2.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.7304   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.6144   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -1.5280   -1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4822   -2.2485   -2.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -0.5957   -0.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0687    0.5633   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629    1.0381   -0.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3936    2.3642   -0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3968    0.8990    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019    1.0958    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -0.0855    0.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0377   -1.2393    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    0.3794   -0.3892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2032    1.0325    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    1.0576    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -0.3134   -0.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4687   -1.1475    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504    0.9026   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6142    1.4303    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916    0.0492   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634    2.0349   -0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    0.4692    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    1.9766    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468    1.1182    2.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4627   -0.5357    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427   -1.6406   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765   -1.7056    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -1.9291   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.4393   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -0.7666    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    1.7416   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    1.5050    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    1.5183   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -0.0174   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -2.6548   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -2.2919   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -2.6160   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -2.8951   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -0.6821   -3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -2.4558   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189   -1.1950   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6030    0.3373   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3712    1.3942   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9255    0.3461   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2185    2.5402    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5829   -0.1211    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8596    1.5913    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    2.0512    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    1.0270    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081   -1.6158    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498   -2.1024    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -0.9773    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    1.1735   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    0.6716    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    2.1312    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    1.7977   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    1.4218    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -1.7588    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -0.4785    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -1.8381    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9215    0.6838    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051    1.7422    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    2.3239    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    0.6551   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7242   -0.7436   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830   -0.3509   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025    1.9512   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
  2 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 27  7  1  0
 27 10  1  0
 24 12  1  0
 22 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  6
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 13 51  1  0
 16 52  1  1
 17 53  1  0
 17 54  1  0
 18 55  1  1
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  6
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₆O₄

Average Mass

446.6720 Da

Monoisotopic Mass

446.33961 Da

IUPAC Name

(1R,2R,5R,7R,11S,14R,15R)-5,11-dihydroxy-14-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

Traditional Name

(1R,2R,5R,7R,11S,14R,15R)-5,11-dihydroxy-14-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@H](C)C(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C28H46O4/c1-17(7-8-18(2)25(3,4)31)20-11-14-28(32)22-16-24(30)23-15-19(29)9-12-26(23,5)21(22)10-13-27(20,28)6/h16-21,23,29,31-32H,7-15H2,1-6H3/t17-,18+,19-,20-,21+,23+,26-,27-,28-/m1/s1

InChI Key

SHEXVLKGCVJHHF-PZRVIACFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma sinense	Linigton's dataset	Ren-Qiang Mei, Feng-Jiao Zuo, Xiao-Yan Duan, Yi-Na Wang, Jun-Rong Li, Cheng-Zhen Qian, Ji-Ping Xi...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ecdysteroid
25-hydroxysteroid
6-oxosteroid
3-alpha-hydroxysteroid
Oxosteroid
Hydroxysteroid
14-hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	4.57	ALOGPS
logP	4.44	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.77	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.94 m³·mol⁻¹	ChemAxon
Polarizability	53.43 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jabborova D, Annapurna K, Al-Sadi AM, Alharbi SA, Datta R, Zuan ATK: Biochar and Arbuscular mycorrhizal fungi mediated enhanced drought tolerance in Okra (Abelmoschus esculentus) plant growth, root morphological traits and physiological properties. Saudi J Biol Sci. 2021 Oct;28(10):5490-5499. doi: 10.1016/j.sjbs.2021.08.016. Epub 2021 Aug 11. [PubMed:34588859 ]
Hanks JE, Larsen J, Campbell A: Factors associated with small lungworm infections in heavily infected sheep in southeast South Australia. Aust Vet J. 2021 Sep 26. doi: 10.1111/avj.13123. [PubMed:34569051 ]
Kharshiing G, Chrungoo NK: Wx alleles in rice: relationship with apparent amylose content of starch and a possible role in rice domestication. J Genet. 2021;100. [PubMed:34553697 ]
Zeng YT, Liu WY, Torng PC, Hwu WL, Lee NC, Lin CY, Chien YH: A pilot study shows the positive effects of continuous airway pressure for treating hypernasal speech in children with infantile-onset Pompe disease. Sci Rep. 2021 Sep 22;11(1):18826. doi: 10.1038/s41598-021-97877-1. [PubMed:34552118 ]
Sun G, Zheng X, Xu K, Song Y, Zhang J: Photodissociation Dynamics of Vinoxy Radical via the B(2)A'' State: The H + CH2CO Product Channel. J Phys Chem A. 2021 Oct 4. doi: 10.1021/acs.jpca.1c07099. [PubMed:34607427 ]
Ren-Qiang Mei, Feng-Jiao Zuo, Xiao-Yan Duan, Yi-Na Wang, Jun-Rong Li, Cheng-Zhen Qian, Ji-Ping Xiao (2019). Ren-Qiang Mei, Feng-Jiao Zuo, Xiao-Yan Duan, Yi-Na Wang, Jun-Rong Li, Cheng-Zhen Qian, Ji-Ping Xiao. Ergosterols from Ganoderma sinense and their anti-inflammatory activities by inhibiting NO production. Phytochemistry Letters Volume 32, August 2019, Pages 177-180 DOI: 10.1016/j.phytol.2019.06.006. Phytochemistry Letters.

Showing NP-Card for Ganocalidophin A (NP0043879)

MOL for NP0043879 (Ganocalidophin A)

3D MOL for NP0043879 (Ganocalidophin A)

3D SDF for NP0043879 (Ganocalidophin A)

3D-SDF for NP0043879 (Ganocalidophin A)

PDB for NP0043879 (Ganocalidophin A)

3D PDB for NP0043879 (Ganocalidophin A)

SMILES for NP0043879 (Ganocalidophin A)

INCHI for NP0043879 (Ganocalidophin A)

Structure for NP0043879 (Ganocalidophin A)

3D Structure for NP0043879 (Ganocalidophin A)