Summary

IMPPAT Phytochemical identifier: IMPHY010828

Phytochemical name: Tanshinone I

Synonymous chemical names:
tanshinone i

External chemical identifiers:
CID:114917, ChEMBL:CHEMBL363535, ChEBI:149906, ZINC:ZINC000002558154, FDASRS:03UUH3J385, SureChEMBL:SCHEMBL244391, MolPort-002-507-609

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Chemical structure information

SMILES:
Cc1coc2-c3c(C(=O)C(=O)c12)c1cccc(c1cc3)C

InChI:
InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3

InChIKey:
AIGAZQPHXLWMOJ-UHFFFAOYSA-N

DeepSMILES:
Cccoc-ccC=O)C=O)c96)))cccccc6cc%10)))C

Functional groups:
cC(=O)C(c)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=O)c2c(ccc3ccccc23)-c2occc21

Scaffold Graph/Node level:
OC1C(O)C2C3CCCCC3CCC2C2OCCC12

Scaffold Graph level:
CC1C(C)C2C3CCCCC3CCC2C2CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids, Furanoabietane diterpenoids

NP-Likeness score: 1.228

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Chemical structure download