Summary

IMPPAT Phytochemical identifier: IMPHY007882

Phytochemical name: Ebelin lactone

Synonymous chemical names:
ebelin lactone, ebelin lactone (bacogenin a4)

External chemical identifiers:
CID:15559069, ZINC:ZINC000238777307

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Chemical structure information

SMILES:
O=C1OC[C@@]2(C1)[C@H](CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)/C=C(/C=C/C=C(C)C)C

InChI:
InChI=1S/C30H46O3/c1-20(2)9-8-10-21(3)17-22-11-12-24-28(6)15-14-25(31)27(4,5)23(28)13-16-29(24,7)30(22)18-26(32)33-19-30/h8-10,17,22-25,31H,11-16,18-19H2,1-7H3/b10-8+,21-17+/t22-,23+,24-,25+,28+,29-,30+/m1/s1

InChIKey:
TUWRBFMVJOJFCL-SZGKVTBMSA-N

DeepSMILES:
O=COC[C@@]C5)[C@H]CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))/C=C/C=C/C=CC)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2(CCCC3C4CCCCC4CCC32)CO1

Scaffold Graph/Node level:
OC1CC2(CCCC3C4CCCCC4CCC32)CO1

Scaffold Graph level:
CC1CCC2(CCCC3C4CCCCC4CCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids, Malabaricane triterpenoids

NP-Likeness score: 3.226

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Chemical structure download