NP-MRD: Showing NP-Card for Laetiposide B (NP0001602)

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Record Information

Version

2.0

Created at

2020-09-23 01:58:12 UTC

Updated at

2021-08-10 02:55:35 UTC

NP-MRD ID

NP0001602

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Laetiposide B

Provided By

NPAtlas

Description

(2R)-2-[(2S,5S,9R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Laetiposide B is found in Laetiporus versisporus. Based on a literature review very few articles have been published on (2R)-2-[(2S,5S,9R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117043D          

103107  0  0  0  0            999 V2000
    9.0110   -1.5998   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9292   -0.8503    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701   -0.2039    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483   -0.7541   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0005    0.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1388    1.1144   -0.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0158    1.9505   -0.0701 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8129    3.0140   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    4.2178   -0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639    2.7430   -2.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.3226    0.4402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8318    2.4082    0.9122 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4662    1.7715    0.9670 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6757    0.3922    0.5241 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9298   -0.4805    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -0.2236   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -1.3978   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -1.6539   -1.3840 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3197   -0.8978   -0.6784 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9122    0.4964   -0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4190    1.1373   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -2.4189   -1.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6364   -3.4758   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   -3.1289    0.2825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2595   -4.3050    0.0038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5221   -3.9817   -0.7165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7959   -4.8513   -1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -2.5391   -1.0716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7826   -2.5575   -2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -1.8861    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -1.8286   -1.5391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5550   -0.3605   -1.5174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7469    0.3298   -0.4107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4873    0.3101    0.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132    1.5592    1.0889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4261    1.5237    0.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    2.8090    0.9485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6004    3.6284   -0.2737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1371    3.0542   -1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984    3.5535    2.1973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6046    4.1366    2.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303    2.5043    3.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8053    1.4451    3.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    1.9705    2.4872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2138    0.8978    3.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -1.8514   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -1.1175   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127   -2.5735    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361   -0.6933    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587    0.8752    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2137   -0.3281    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717   -1.2295   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976    0.3287    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -0.7606    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259    1.8178   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.7491   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    2.5196    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    2.3940   -2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    0.7411    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    3.3222    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    2.7158    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    2.3609    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    1.7268    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -0.1219    2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -0.4470    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   -1.5627    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -2.7381   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -1.3706   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -1.4226    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -0.9804   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    2.2186   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    0.7553   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    0.7552   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -3.9338   -2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -4.2103   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -2.9556   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -2.5002    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490   -3.5561    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850   -5.0217   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -4.8361    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -4.2343    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974   -4.4723   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445   -1.6685   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093   -2.5755   -3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940   -3.4809   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -1.9108    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3922   -2.5427    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -0.9045   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -2.0946   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884   -0.0138   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    0.1316   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    1.3999   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    2.2936    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0343    2.7092    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    3.9364   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795    4.5911   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410    3.6620   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900    4.2643    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7741    5.0414    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    2.9917    4.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7307    1.7210    3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    2.8213    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.3698    3.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 20 11  1  0  0  0  0
 31 22  1  0  0  0  0
 44 35  1  0  0  0  0
 20 14  1  0  0  0  0
 33 16  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7 57  1  1  0  0  0
 10 58  1  0  0  0  0
 11 59  1  1  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 15 66  1  0  0  0  0
 18 67  1  0  0  0  0
 18 68  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 23 74  1  0  0  0  0
 23 75  1  0  0  0  0
 23 76  1  0  0  0  0
 24 77  1  0  0  0  0
 24 78  1  0  0  0  0
 25 79  1  0  0  0  0
 25 80  1  0  0  0  0
 26 81  1  1  0  0  0
 27 82  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 30 88  1  0  0  0  0
 31 89  1  6  0  0  0
 32 90  1  0  0  0  0
 32 91  1  0  0  0  0
 33 92  1  6  0  0  0
 35 93  1  6  0  0  0
 37 94  1  1  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
 39 97  1  0  0  0  0
 40 98  1  6  0  0  0
 41 99  1  0  0  0  0
 42100  1  1  0  0  0
 43101  1  0  0  0  0
 44102  1  6  0  0  0
 45103  1  0  0  0  0
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    9.0110   -1.5998   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9292   -0.8503    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701   -0.2039    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483   -0.7541   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0005    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388    1.1144   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    1.9505   -0.0701 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8129    3.0140   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    4.2178   -0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639    2.7430   -2.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.3226    0.4402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8318    2.4082    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    1.7715    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    0.3922    0.5241 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9298   -0.4805    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -0.2236   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -1.3978   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -1.6539   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -0.8978   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    0.4964   -0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4190    1.1373   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -2.4189   -1.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6364   -3.4758   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   -3.1289    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -4.3050    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -3.9817   -0.7165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7959   -4.8513   -1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -2.5391   -1.0716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7826   -2.5575   -2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -1.8861    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -1.8286   -1.5391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5550   -0.3605   -1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    0.3298   -0.4107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4873    0.3101    0.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132    1.5592    1.0889 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117043D          

103107  0  0  0  0            999 V2000
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   -3.6866    2.9917    4.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7307    1.7210    3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    2.8213    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.3698    3.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 37 40  1  0  0  0  0
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 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 20 11  1  0  0  0  0
 31 22  1  0  0  0  0
 44 35  1  0  0  0  0
 20 14  1  0  0  0  0
 33 16  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7 57  1  1  0  0  0
 10 58  1  0  0  0  0
 11 59  1  1  0  0  0
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 15 64  1  0  0  0  0
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 42100  1  1  0  0  0
 43101  1  0  0  0  0
 44102  1  6  0  0  0
 45103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001602

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O9/c1-19(2)9-8-10-20(31(42)43)21-11-16-36(7)27-22(12-15-35(21,36)6)34(5)14-13-26(38)33(3,4)25(34)17-23(27)44-32-30(41)29(40)28(39)24(18-37)45-32/h9,20-21,23-26,28-30,32,37-41H,8,10-18H2,1-7H3,(H,42,43)/t20-,21-,23-,24-,25-,26+,28-,29-,30-,32+,34-,35-,36+/m1/s1

> <INCHI_KEY>
CDBVMUNFRJLBSP-WDHZJLKFSA-N

> <FORMULA>
C36H58O9

> <MOLECULAR_WEIGHT>
634.851

> <EXACT_MASS>
634.408083448

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
70.89237976044733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5S,7S,9R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.640751225333334

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21009568318789

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.568606942836604

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8067740474032387

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
170.16480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5S,7S,9R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    9.0110   -1.5998   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9292   -0.8503    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701   -0.2039    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483   -0.7541   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0005    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388    1.1144   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    1.9505   -0.0701 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8129    3.0140   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    4.2178   -0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639    2.7430   -2.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.3226    0.4402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8318    2.4082    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    1.7715    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    0.3922    0.5241 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9298   -0.4805    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -0.2236   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -1.3978   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -1.6539   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -0.8978   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    0.4964   -0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4190    1.1373   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -2.4189   -1.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6364   -3.4758   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   -3.1289    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -4.3050    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7293   -2.5391   -1.0716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7826   -2.5575   -2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -1.8861    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -1.8286   -1.5391 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.4261    1.5237    0.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    2.8090    0.9485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6004    3.6284   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    3.0542   -1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8053    1.4451    3.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2138    0.8978    3.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2137   -0.3281    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717   -1.2295   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976    0.3287    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -0.7606    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4517    2.5196    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    2.3940   -2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    0.7411    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    3.3222    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    2.7158    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1064    1.7268    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -0.1219    2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4499   -2.7381   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2819    2.2186   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    0.7553   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
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  8  9  2  0
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  6 55  1  0
  6 56  1  0
  7 57  1  1
 10 58  1  0
 11 59  1  1
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 15 64  1  0
 15 65  1  0
 15 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 23 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  1
 27 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  6
 32 90  1  0
 32 91  1  0
 33 92  1  6
 35 93  1  6
 37 94  1  1
 38 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  6
 41 99  1  0
 42100  1  1
 43101  1  0
 44102  1  6
 45103  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       9.011  -1.600  -0.431  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.929  -0.850   0.238  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.170  -0.204   1.548  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.748  -0.754  -0.329  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.600   0.001   0.308  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.139   1.114  -0.551  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.016   1.950  -0.070  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.813   3.014  -1.102  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.678   4.218  -0.775  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.764   2.743  -2.456  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.799   1.323   0.440  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.832   2.408   0.912  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.466   1.772   0.967  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.676   0.392   0.524  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.930  -0.481   1.730  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.428  -0.224  -0.248  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.134  -1.398  -0.862  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.257  -1.654  -1.384  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.320  -0.898  -0.678  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.912   0.496  -0.395  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.419   1.137  -1.674  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.200  -2.419  -1.036  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.636  -3.476  -1.986  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.365  -3.129   0.283  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.260  -4.305   0.004  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.522  -3.982  -0.717  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.796  -4.851  -1.770  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.729  -2.539  -1.072  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.783  -2.558  -2.199  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.466  -1.886   0.069  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.491  -1.829  -1.539  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.555  -0.361  -1.517  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.747   0.330  -0.411  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.487   0.310   0.761  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.013   1.559   1.089  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.426   1.524   0.924  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.907   2.809   0.949  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.600   3.628  -0.274  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.137   3.054  -1.428  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.498   3.554   2.197  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.605   4.137   2.762  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.930   2.504   3.155  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.805   1.445   3.285  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.670   1.970   2.487  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.214   0.898   3.240  0.00  0.00           O+0
HETATM   46  H   UNK     0       8.773  -1.851  -1.484  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.996  -1.117  -0.353  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.113  -2.574   0.132  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.536  -0.693   2.327  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.959   0.875   1.523  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.214  -0.328   1.892  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.572  -1.230  -1.294  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.998   0.329   1.296  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.843  -0.761   0.517  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.026   1.818  -0.643  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.013   0.749  -1.600  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.452   2.520   0.819  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.542   2.394  -2.997  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.073   0.741   1.341  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.865   3.322   0.328  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.089   2.716   1.967  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.284   2.361   0.397  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.106   1.727   2.045  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.663  -0.122   2.438  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.055  -0.447   2.296  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.005  -1.563   1.456  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.450  -2.738  -1.228  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.278  -1.371  -2.460  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.592  -1.423   0.263  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.237  -0.980  -1.309  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.282   2.219  -1.615  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.360   0.755  -1.843  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.955   0.755  -2.562  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.385  -3.934  -2.630  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.007  -4.210  -1.455  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.068  -2.956  -2.701  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.655  -2.500   1.114  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.349  -3.556   0.530  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.685  -5.022  -0.632  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.397  -4.836   0.976  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.344  -4.234   0.030  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.697  -4.472  -2.654  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.444  -1.669  -2.127  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.209  -2.575  -3.146  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.394  -3.481  -2.164  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.975  -1.911   1.034  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.392  -2.543   0.220  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.910  -0.905  -0.172  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.467  -2.095  -2.654  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.588  -0.014  -1.366  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.220   0.132  -2.466  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.678   1.400  -0.702  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.644   2.294   0.368  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.034   2.709   0.961  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.558   3.936  -0.378  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.180   4.591  -0.138  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.741   3.662  -1.923  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.690   4.264   1.947  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.774   5.041   2.359  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.687   2.992   4.111  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.731   1.721   3.040  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.942   2.821   2.491  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.013   0.370   3.512  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   49   50   51                                             
CONECT    4    2    5   52                                                  
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6    8   11   57                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   58                                                       
CONECT   11    7   12   20   59                                             
CONECT   12   11   13   60   61                                             
CONECT   13   12   14   62   63                                             
CONECT   14   13   15   16   20                                             
CONECT   15   14   64   65   66                                             
CONECT   16   14   17   33                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   67   68                                             
CONECT   19   18   20   69   70                                             
CONECT   20   19   21   11   14                                             
CONECT   21   20   71   72   73                                             
CONECT   22   17   23   24   31                                             
CONECT   23   22   74   75   76                                             
CONECT   24   22   25   77   78                                             
CONECT   25   24   26   79   80                                             
CONECT   26   25   27   28   81                                             
CONECT   27   26   82                                                       
CONECT   28   26   29   30   31                                             
CONECT   29   28   83   84   85                                             
CONECT   30   28   86   87   88                                             
CONECT   31   28   32   22   89                                             
CONECT   32   31   33   90   91                                             
CONECT   33   32   34   16   92                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   44   93                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   40   94                                             
CONECT   38   37   39   95   96                                             
CONECT   39   38   97                                                       
CONECT   40   37   41   42   98                                             
CONECT   41   40   99                                                       
CONECT   42   40   43   44  100                                             
CONECT   43   42  101                                                       
CONECT   44   42   45   35  102                                             
CONECT   45   44  103                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   35                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  214    0
END

RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    9.0110   -1.5998   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9292   -0.8503    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701   -0.2039    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483   -0.7541   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0005    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388    1.1144   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    1.9505   -0.0701 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8129    3.0140   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    4.2178   -0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639    2.7430   -2.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.3226    0.4402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8318    2.4082    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    1.7715    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    0.3922    0.5241 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9298   -0.4805    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -0.2236   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -1.3978   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -1.6539   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -0.8978   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    0.4964   -0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4190    1.1373   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -2.4189   -1.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6364   -3.4758   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   -3.1289    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -4.3050    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -3.9817   -0.7165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7959   -4.8513   -1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -2.5391   -1.0716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7826   -2.5575   -2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -1.8861    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -1.8286   -1.5391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5550   -0.3605   -1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    0.3298   -0.4107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4873    0.3101    0.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132    1.5592    1.0889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4261    1.5237    0.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    2.8090    0.9485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6004    3.6284   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    3.0542   -1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984    3.5535    2.1973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6046    4.1366    2.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303    2.5043    3.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8053    1.4451    3.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    1.9705    2.4872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2138    0.8978    3.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -1.8514   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -1.1175   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127   -2.5735    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361   -0.6933    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587    0.8752    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2137   -0.3281    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717   -1.2295   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976    0.3287    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -0.7606    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259    1.8178   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.7491   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    2.5196    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    2.3940   -2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    0.7411    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    3.3222    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    2.7158    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2819    2.2186   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9551    0.7552   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -3.9338   -2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -4.2103   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -2.9556   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -2.5002    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490   -3.5561    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850   -5.0217   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -4.8361    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -4.2343    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974   -4.4723   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445   -1.6685   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093   -2.5755   -3.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940   -3.4809   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -1.9108    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3922   -2.5427    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -0.9045   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -2.0946   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884   -0.0138   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    0.1316   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    1.3999   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    2.2936    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0343    2.7092    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    3.9364   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795    4.5911   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410    3.6620   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900    4.2643    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7741    5.0414    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    2.9917    4.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7307    1.7210    3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    2.8213    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.3698    3.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
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 43101  1  0
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 45103  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-[(2S,5S,9R,11R,14R,15R)-5-Hydroxy-2,6,6,11,15-pentamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate	Generator

Chemical Formula

C₃₆H₅₈O₉

Average Mass

634.8510 Da

Monoisotopic Mass

634.40808 Da

IUPAC Name

(2R)-2-[(2S,5S,7S,9R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H58O9/c1-19(2)9-8-10-20(31(42)43)21-11-16-36(7)27-22(12-15-35(21,36)6)34(5)14-13-26(38)33(3,4)25(34)17-23(27)44-32-30(41)29(40)28(39)24(18-37)45-32/h9,20-21,23-26,28-30,32,37-41H,8,10-18H2,1-7H3,(H,42,43)/t20-,21-,23-,24-,25-,26+,28-,29-,30-,32+,34-,35-,36+/m1/s1

InChI Key

CDBVMUNFRJLBSP-WDHZJLKFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Laetiporus versisporus	NPAtlas	10217704

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
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
3-beta-hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Medium-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Fatty acyl
Fatty acid
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Polyol
Acetal
Organoheterocyclic compound
Primary alcohol
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.53	ALOGPS
logP	3.64	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	170.16 m³·mol⁻¹	ChemAxon
Polarizability	70.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA001322

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445025

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583455

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Laetiposide B (NP0001602)

MOL for NP0001602 (Laetiposide B)

3D MOL for NP0001602 (Laetiposide B)

3D SDF for NP0001602 (Laetiposide B)

3D-SDF for NP0001602 (Laetiposide B)

PDB for NP0001602 (Laetiposide B)

3D PDB for NP0001602 (Laetiposide B)

SMILES for NP0001602 (Laetiposide B)

INCHI for NP0001602 (Laetiposide B)

Structure for NP0001602 (Laetiposide B)

3D Structure for NP0001602 (Laetiposide B)