Summary

IMPPAT Phytochemical identifier: IMPHY000222

Phytochemical name: Acergenin

Synonymous chemical names:
acergenin

External chemical identifiers:
CID:102090476

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Chemical structure information

SMILES:
OC[C@]12CC(O)[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(C[C@@H]1O)(C)C)C

InChI:
InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)23(33)16-30(19,17-31)24(34)15-25/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21+,22-,23?,24-,27-,28+,29-,30-/m0/s1

InChIKey:
FISNGMDWUWINAI-ZIYPEEBCSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

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: Oleanane triterpenoids

NP-Likeness score: 3.033

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Chemical structure download