Summary

IMPPAT Phytochemical identifier: IMPHY004175

Phytochemical name: Episwertenol

Synonymous chemical names:
episwertenol, episwetenol

External chemical identifiers:
CID:101619548

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Chemical structure information

SMILES:
O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@]1([C@H]2CCCC1(C)C)C)C)C

InChI:
InChI=1S/C30H50O/c1-25(2)15-9-10-23-29(25,7)19-18-28(6)21-11-12-22-26(3,4)24(31)14-16-27(22,5)20(21)13-17-30(23,28)8/h11,20,22-24,31H,9-10,12-19H2,1-8H3/t20-,22-,23+,24+,27+,28+,29-,30-/m0/s1

InChIKey:
HGKGZBAXPIRVLR-NWBRZRAKSA-N

DeepSMILES:
O[C@@H]CC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@@][C@]6C)CC[C@][C@H]6CCCC6C)C))))))C)))))C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: Multiflorane triterpenoids

NP-Likeness score: 3.088

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Chemical structure download