Summary

IMPPAT Phytochemical identifier: IMPHY009431

Phytochemical name: Tanginol

Synonymous chemical names:
tanginol

External chemical identifiers:
CID:12443218, ZINC:ZINC000255262367

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Chemical structure information

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

InChI:
InChI=1S/C30H50O6/c1-25(2)11-12-30(16-32)18(13-25)17-7-8-19-26(3)10-9-20(33)27(4,15-31)23(26)22(35)24(36)29(19,6)28(17,5)14-21(30)34/h7,18-24,31-36H,8-16H2,1-6H3/t18-,19+,20-,21-,22-,23+,24-,26+,27+,28+,29-,30+/m0/s1

InChIKey:
RHIFOHHHOHKTQC-IMFMRMSRSA-N

DeepSMILES:
OC[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@@H]%14O)))C))C)[C@@H]O)[C@@H]O)[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O)))))))))))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

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: 3.144

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Chemical structure download