Summary

IMPPAT Phytochemical identifier: IMPHY000339

Phytochemical name: Careyagenol E

Synonymous chemical names:
careyagenol e, olean-11,13-dien-3β,21β,22β,28-tetrol (careyagenol e)

External chemical identifiers:
CID:102117089, ZINC:ZINC000238779440

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Chemical structure information

SMILES:
OC[C@]12CC[C@@]3(C(=C2CC([C@H]([C@@H]1O)O)(C)C)C=C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C

InChI:
InChI=1S/C30H48O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,17-31)24(34)23(25)33/h8-9,20-24,31-34H,10-17H2,1-7H3/t20-,21+,22-,23-,24-,27-,28+,29+,30-/m0/s1

InChIKey:
DKSHQCDNYSDMIP-QUVGDXMOSA-N

DeepSMILES:
OC[C@@]CC[C@@]C=C6CC[C@H][C@@H]%10O))O))C)C))))C=C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3=C12

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: 3.163

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Chemical structure download