Summary

IMPPAT Phytochemical identifier: IMPHY008437

Phytochemical name: Lucyin A

Synonymous chemical names:
21-β-hydroxy-gypsogenin(lucyin a), lucyin a

External chemical identifiers:
CID:53463576

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Chemical structure information

SMILES:
O=CC1(C)C(O)CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(C(C1)O)(C)C)C(=O)O)C)C

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

InChIKey:
MFGKQCGZFKURGT-UHFFFAOYSA-N

DeepSMILES:
O=CCC)CO)CCCC6CCCC6CC=CC6C)CCCC6CCCC6)O))C)C))))C=O)O))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: 3.389

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Chemical structure download