Summary

IMPPAT Phytochemical identifier: IMPHY006828

Phytochemical name: Yunganogenin K

Synonymous chemical names:
melilotigenin

External chemical identifiers:
CID:14059503

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Chemical structure information

SMILES:
OC[C@@]1(C)[C@@H](O)CC[C@]2(C1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](CC1=O)(C)C(=O)O)C)C)C

InChI:
InChI=1S/C30H46O5/c1-25(24(34)35)15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(33)16-25/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21+,22-,25-,26+,27-,28+,29+,30+/m0/s1

InChIKey:
MVTZJCYINFKILV-RDCHFJTBSA-N

DeepSMILES:
OC[C@@]C)[C@@H]O)CC[C@]C6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@]CC6=O)))C)C=O)O)))))C)))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2C3=CCC4C5CCCCC5CCC4C3CCC12

Scaffold Graph/Node level:
OC1CCCC2C1CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
CC1CCCC2C1CCC1C2CCC2C3CCCCC3CCC21

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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: 3.066

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Chemical structure download