Summary

IMPPAT Phytochemical identifier: IMPHY003096

Phytochemical name: Papyriogenin A

Synonymous chemical names:
papyriogenin a

External chemical identifiers:
CID:3081523, ZINC:ZINC000033902646

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Chemical structure information

SMILES:
OC(=O)[C@]12CC[C@@]3(C(=C2CC(C(=O)C1)(C)C)C=C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C

InChI:
InChI=1S/C30H42O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-21H,10-17H2,1-7H3,(H,33,34)/t20-,21+,27-,28+,29+,30+/m0/s1

InChIKey:
ZVVPEBOPTVRCNV-VNPBPMLNSA-N

DeepSMILES:
OC=O)[C@@]CC[C@@]C=C6CCC=O)C%10))C)C))))C=C[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2=C3C=CC4C5CCC(=O)CC5CCC4C3CCC2C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCC(O)CC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCC(C)CC4CCC23)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: Oleanane triterpenoids

NP-Likeness score: 2.988

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Chemical structure download