Summary

IMPPAT Phytochemical identifier: IMPHY007707

Phytochemical name: Campanulin

Synonymous chemical names:
campanulin

External chemical identifiers:
CID:14105810, ZINC:ZINC000034226593

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Chemical structure information

SMILES:
CC1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@@H]1[C@@]23CC[C@H](O2)C1(C)C)C)C

InChI:
InChI=1S/C30H50O/c1-24(2)13-14-26(5)15-16-27(6)21-10-9-20-25(3,4)23-11-12-30(20,31-23)29(21,8)18-17-28(27,7)22(26)19-24/h20-23H,9-19H2,1-8H3/t20-,21+,22+,23-,26+,27+,28-,29+,30+/m0/s1

InChIKey:
KSXPPAGQQYHJFU-UUMPUPCCSA-N

DeepSMILES:
CCC)CC[C@][C@@H]C6)[C@]C)CC[C@@][C@@H][C@]6CC%10))C))CC[C@@H][C@]6CC[C@H]O5)C6C)C))))))))))C))))))C

Functional groups:
COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12O3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12O3

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12C3

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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: Friedelane triterpenoids, Glutinane triterpenoids

NP-Likeness score: 2.562

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Chemical structure download