Summary

IMPPAT Phytochemical identifier: IMPHY000196

Phytochemical name: Careyagenol D

Synonymous chemical names:
careyagenol d, olean-12,15-dien-3β,21α,22α,28-tetrol (careyagenol d)

External chemical identifiers:
CID:102090478, ZINC:ZINC000238758805

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Chemical structure information

SMILES:
OC[C@]12C=C[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@@H]([C@@H]1O)O)(C)C)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/h8,14-15,19-24,31-34H,9-13,16-17H2,1-7H3/t19-,20-,21+,22-,23+,24-,27-,28+,29+,30-/m0/s1

InChIKey:
SNYFCBKVRFHMBC-HCZYAYOXSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C(=CCC3C4CCCCC4CCC23)C2CCCCC12

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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.709

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Chemical structure download