Summary

IMPPAT Phytochemical identifier: IMPHY011256

Phytochemical name: Benulin

Synonymous chemical names:
benulin, lantabetulic acid

External chemical identifiers:
CID:173668, ZINC:ZINC000031490794, SureChEMBL:SCHEMBL2993096

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Chemical structure information

SMILES:
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@@]23CC[C@](OC2)(C1(C)C)O)C(=O)O

InChI:
InChI=1S/C30H46O4/c1-18(2)19-9-12-28(24(31)32)14-13-26(5)20(23(19)28)7-8-22-27(26,6)11-10-21-25(3,4)30(33)16-15-29(21,22)17-34-30/h19-23,33H,1,7-17H2,2-6H3,(H,31,32)/t19-,20+,21-,22-,23+,26+,27+,28-,29+,30-/m0/s1

InChIKey:
KYHMRXXFJAZYRF-MSBRYPFUSA-N

DeepSMILES:
CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6CC[C@]OC6))C6C)C))O))))))))))))))C=O)O

Functional groups:
C=C(C)C, CC(=O)O, CO[C@](C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC3C(CCC4C3CCC3CC5CCC34CO5)C2C1

Scaffold Graph/Node level:
C1CC2CCC3C(CCC4C3CCC3CC5CCC34CO5)C2C1

Scaffold Graph level:
C1CC2CCC3C(CCC4C3CCC3CC5CCC34CC5)C2C1

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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: Lupane triterpenoids

NP-Likeness score: 3.255

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Chemical structure download