Summary

IMPPAT Phytochemical identifier: IMPHY009236

Phytochemical name: Papyriogenin E

Synonymous chemical names:
papyriogenin e

External chemical identifiers:
CID:101277261, ZINC:ZINC000095914195

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Chemical structure information

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

InChI:
InChI=1S/C30H46O4/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/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22+,23+,27-,28+,29+,30+/m0/s1

InChIKey:
NSZFSZBDUJELCA-JBJYXYLFSA-N

DeepSMILES:
OC=O)[C@@]CC[C@@]C=C6CC[C@@H]C%10)O))C)C))))C=C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@H]C6C)C))O)))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3=C12

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: 3.035

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Chemical structure download