Summary

IMPPAT Phytochemical identifier: IMPHY003925

Phytochemical name: (3S,4aR,6aR,6bR,8S,8aS,12S,12aS,12bR,14bR)-4,4,6a,6b,8a,12,14b-Heptamethyl-11-methylene-docosahydro-picene-3,8-diol

Synonymous chemical names:
arnidenediol, arnidiol

External chemical identifiers:
CID:470259

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Chemical structure information

SMILES:
C=C1CC[C@]2([C@@H]([C@@H]1C)[C@H]1CCC3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C

InChI:
InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21+,22?,23+,24+,25+,27+,28-,29-,30-/m1/s1

InChIKey:
IOPDFSGGBHSXSV-MIISSIQISA-N

DeepSMILES:
C=CCC[C@][C@@H][C@@H]6C))[C@H]CCC[C@@][C@@]6C[C@@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C

Functional groups:
C=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1

Scaffold Graph/Node level:
CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1

Scaffold Graph level:
CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.065

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Chemical structure download