Summary

IMPPAT Phytochemical identifier: IMPHY002148

Phytochemical name: Careyagenolide

Synonymous chemical names:
careyagenolide, careyagenolide(a triterpene lactone)

External chemical identifiers:
CID:101666877

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Chemical structure information

SMILES:
O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@]13[C@@H]2[C@H](C)[C@@](C)(CC1)OC3=O)C

InChI:
InChI=1S/C30H48O4/c1-17-22-18-8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)10-11-28(21,6)27(18,5)12-14-30(22)15-13-29(17,7)34-24(30)33/h17-23,31-32H,8-16H2,1-7H3/t17-,18+,19+,20-,21+,22+,23-,26-,27+,28+,29+,30+/m0/s1

InChIKey:
LOQAFRKIRFCVFJ-SFOLIJKKSA-N

DeepSMILES:
O[C@@H]C[C@@]C)[C@H]C[C@H]6O))C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@][C@@H]6[C@H]C)[C@@]C)CC6))OC6=O))))))))))))))C

Functional groups:
CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCC13CCC1C4CCC5CCCCC5C4CCC1C3C2

Scaffold Graph/Node level:
OC1OC2CCC13CCC1C4CCC5CCCCC5C4CCC1C3C2

Scaffold Graph level:
CC1CC2CCC13CCC1C4CCC5CCCCC5C4CCC1C3C2

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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, Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.082

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Chemical structure download