Summary

IMPPAT Phytochemical identifier: IMPHY002233

Phytochemical name: (1R,3aR,5aR,5bS,7aS,9S,11aS,11bR,13aS,13bR)-3a,5a,7a,11b,13a-pentamethyl-8-methylidene-1-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol

Synonymous chemical names:
cymbopogonol

External chemical identifiers:
CID:101316729

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Chemical structure information

SMILES:
CC([C@H]1CC[C@]2([C@@H]1[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@]1([C@H]3CC[C@@H](C1=C)O)C)C)C)C

InChI:
InChI=1S/C30H50O/c1-19(2)21-11-13-26(4)15-17-29(7)24-12-14-27(5)20(3)22(31)9-10-23(27)28(24,6)16-18-30(29,8)25(21)26/h19,21-25,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,25-,26-,27-,28+,29-,30+/m1/s1

InChIKey:
QEDMSLJZGCZBIF-IAXNPJMPSA-N

DeepSMILES:
CC[C@H]CC[C@][C@@H]5[C@]C)CC[C@@][C@@H][C@]6CC%10))C))CC[C@][C@H]6CC[C@@H]C6=C))O)))))C)))))C))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2C1CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph/Node level:
CC1CCCC2C1CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
CC1CCCC2C1CCC1C2CCC2C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lupane triterpenoids

NP-Likeness score: 3.009

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Chemical structure download