NP-MRD: Showing NP-Card for (-)-Griffinisterone H (NP0082020)

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Record Information

Version

2.0

Created at

2022-04-29 03:04:12 UTC

Updated at

2022-04-29 03:04:12 UTC

NP-MRD ID

NP0082020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Griffinisterone H

Description

Griffinisterone H belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. (-)-Griffinisterone H is found in Dendronephthya griffini. Based on a literature review very few articles have been published on Griffinisterone H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205042D          

 30 33  0  0  1  0            999 V2000
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6425   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554   -2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -2.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -3.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452   -0.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -1.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  6  0  0  0
  7 10  1  6  0  0  0
 10 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  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 18  1  1  0  0  0
  5 19  1  6  0  0  0
 19 20  1  0  0  0  0
  3 21  1  1  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  6  0  0  0
M  END

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
    6.6305   -0.8417   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    0.4055   -0.9015 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4479    0.5099   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.6395   -1.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147    0.7369   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.4182    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.2473    1.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5761    0.9209    2.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -1.3911    2.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -0.3836    0.3200 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2326   -1.7628   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995   -2.0277   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -0.7291   -0.4395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3169   -0.7677   -0.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0132   -1.4190   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021   -1.2859   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    0.1652   -1.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3805    0.2621   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8256    1.5889   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0664    1.8349   -0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8568    2.5573   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    2.1898    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    0.7606    0.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6618    0.0676    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    0.6904   -0.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9535    1.5294    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    1.1299    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -0.2681    0.8252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5736   -1.1703    1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -1.0707    3.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643   -1.6824   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6686   -1.2176   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792   -0.7177    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    1.2555   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831    0.0196   -2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6754    1.5886   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3462   -0.0447   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643   -0.1531   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    1.6274   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559    1.7022   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.9698   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.5601    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -1.3403   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.9852    2.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.9002    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    1.8595    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -1.5027    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    0.3354   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -1.7175   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -2.5362    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -2.1982   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -2.9013   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    0.0007   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -1.2602    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -2.5165   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -1.0838   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678   -1.9618   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -1.5830   -2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    0.7131   -2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8399   -0.5805   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7111    0.1430   -2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1805    3.6074   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805    2.9816    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413    0.6411    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733    0.1542    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803   -0.9869    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.0609   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    2.5755    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    1.6775    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    1.8069    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    1.3033    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -0.8645    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487   -2.2446    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -0.4606    3.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  6
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  6
 14 54  1  1
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  6
 18 60  1  0
 18 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  6
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
M  END


  Mrv1652304292205042D          

 30 33  0  0  1  0            999 V2000
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6425   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554   -2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -2.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -3.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452   -0.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -1.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  6  0  0  0
  7 10  1  6  0  0  0
 10 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  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 18  1  1  0  0  0
  5 19  1  6  0  0  0
 19 20  1  0  0  0  0
  3 21  1  1  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0082020

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-18(2)6-5-13-26(4,30)24-10-9-23-21-8-7-19-16-20(29)11-14-25(19,3)22(21)12-15-27(23,24)17-28/h11,14,18-19,21-24,28,30H,5-10,12-13,15-17H2,1-4H3/t19-,21+,22-,23-,24+,25-,26-,27+/m0/s1

> <INCHI_KEY>
GSBYEIUAPCFQST-QYQOFFCXSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.646

> <EXACT_MASS>
416.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.99384365950218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,7S,10R,11S,14S,15R)-14-[(2S)-2-hydroxy-6-methylheptan-2-yl]-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
5.127814421666666

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.263884147606255

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.598553615076213

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7604179447366564

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
123.28849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,7S,10R,11S,14S,15R)-14-[(2S)-2-hydroxy-6-methylheptan-2-yl]-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.666  -2.425   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.877  -3.951   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.661  -4.896   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.872  -6.421   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.656  -7.367   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.298  -7.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.827  -2.696   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.098  -0.535   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.205  -2.975   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7   19                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   17   18                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   10                                                            
CONECT   18   10                                                            
CONECT   19    5   20                                                       
CONECT   20   19                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23    2   25   30                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   23                                                       
CONECT   30   24                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O₃

Average Mass

416.6460 Da

Monoisotopic Mass

416.32905 Da

IUPAC Name

(1S,2R,7S,10R,11S,14S,15R)-14-[(2S)-2-hydroxy-6-methylheptan-2-yl]-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

Traditional Name

(1S,2R,7S,10R,11S,14S,15R)-14-[(2S)-2-hydroxy-6-methylheptan-2-yl]-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H44O3/c1-18(2)6-5-13-26(4,30)24-10-9-23-21-8-7-19-16-20(29)11-14-25(19,3)22(21)12-15-27(23,24)17-28/h11,14,18-19,21-24,28,30H,5-10,12-13,15-17H2,1-4H3/t19-,21+,22-,23-,24+,25-,26-,27+/m0/s1

InChI Key

GSBYEIUAPCFQST-QYQOFFCXSA-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
Dendronephthya griffini	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
20-hydroxysteroid
18-hydroxysteroid
3-oxo-delta-1-steroid
3-oxosteroid
3-oxo-5-alpha-steroid
Oxosteroid
Hydroxysteroid
Delta-1-steroid
Cyclohexenone
Tertiary alcohol
Cyclic ketone
Ketone
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
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	4.8	ALOGPS
logP	5.13	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.6	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.29 m³·mol⁻¹	ChemAxon
Polarizability	50.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048727

Chemspider ID

27023822

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25178452

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Griffinisterone H (NP0082020)

MOL for NP0082020 ((-)-Griffinisterone H)

3D MOL for NP0082020 ((-)-Griffinisterone H)

3D SDF for NP0082020 ((-)-Griffinisterone H)

3D-SDF for NP0082020 ((-)-Griffinisterone H)

PDB for NP0082020 ((-)-Griffinisterone H)

3D PDB for NP0082020 ((-)-Griffinisterone H)

SMILES for NP0082020 ((-)-Griffinisterone H)

INCHI for NP0082020 ((-)-Griffinisterone H)

Structure for NP0082020 ((-)-Griffinisterone H)

3D Structure for NP0082020 ((-)-Griffinisterone H)