Summary

IMPPAT Phytochemical identifier: IMPHY009312

Phytochemical name: Papyriogenin C

Synonymous chemical names:
papyriogenin c

External chemical identifiers:
CID:3081568, ZINC:ZINC000033902655

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Chemical structure information

SMILES:
O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3CC(C)(C)C(=O)C[C@@]3(CC[C@@]12C)C(=O)O)C)C

InChI:
InChI=1S/C30H44O4/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/h8-9,20-22,31H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22+,27-,28+,29+,30+/m0/s1

InChIKey:
AWCDPINIVCMMLX-NINJPWCBSA-N

DeepSMILES:
O[C@@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=CC=CCCC)C)C=O)C[C@@]6CC[C@@]%14%10C))))C=O)O))))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2=C3C=CC4C5CCCCC5CCC4C3CCC2C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)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: 3.032

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Chemical structure download