Summary

IMPPAT Phytochemical identifier: IMPHY000838

Phytochemical name: Cabralealactone

Synonymous chemical names:
cabralealactone

External chemical identifiers:
CID:44421647, ChEMBL:CHEMBL225315, ChEBI:70268, ZINC:ZINC000028639129, MolPort-035-706-359

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Chemical structure information

SMILES:
O=C1CC[C@@](O1)(C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C

InChI:
InChI=1S/C27H42O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-20H,7-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1

InChIKey:
NOLGXQBEFHYZHI-QPBHWVAKSA-N

DeepSMILES:
O=CCC[C@@]O5)C)[C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C

Functional groups:
CC(=O)OC, CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C(C4CCC(=O)O4)CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(C4CCC(O)O4)CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C4CCC(C)C4)CCC23)C1

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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: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.865

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Chemical structure download