Summary

IMPPAT Phytochemical identifier: IMPHY011888

Phytochemical name: Abruslactone A

Synonymous chemical names:
abrus lactone a, abruslactone, abruslactone a

External chemical identifiers:
CID:44575701, ChEMBL:CHEMBL484855, ZINC:ZINC000040879544

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Chemical structure information

SMILES:
O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@]2(C)C[C@@H]1OC2=O)C)C)C

InChI:
InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22+,23-,26-,27+,28-,29+,30+/m0/s1

InChIKey:
HHQJBWYXBWOFJY-SXKKXCELSA-N

DeepSMILES:
O[C@@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@@]C)C[C@@H]6OC5=O))))))))C)))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC1CC1C3=CCC4C5CCCCC5CCC4C3CCC21

Scaffold Graph/Node level:
OC1OC2CC1CC1C2CCC2C3CCC4CCCCC4C3CCC12

Scaffold Graph level:
CC1CC2CC1CC1C2CCC2C3CCC4CCCCC4C3CCC12

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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: 3.364

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Chemical structure download