Summary

IMPPAT Phytochemical identifier: IMPHY010829

Phytochemical name: Tanshinone IIA

Synonymous chemical names:
tanshinone ii, tanshinone ii a

External chemical identifiers:
CID:164676, ChEMBL:CHEMBL187266, ChEBI:108595, ZINC:ZINC000001650576, FDASRS:4GPC9FQG6L, SureChEMBL:SCHEMBL2026738, MolPort-002-507-310

---

Chemical structure information

SMILES:
O=C1c2c3CCCC(c3ccc2-c2c(C1=O)c(C)co2)(C)C

InChI:
InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3

InChIKey:
HYXITZLLTYIPOF-UHFFFAOYSA-N

DeepSMILES:
O=CccCCCCc6ccc%10-ccC%14=O))cC)co5)))))))))C)C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=O)c2c(ccc3c2CCCC3)-c2occc21

Scaffold Graph/Node level:
OC1C(O)C2C3CCCCC3CCC2C2OCCC12

Scaffold Graph level:
CC1C(C)C2C3CCCCC3CCC2C2CCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Naphthalenes, Diterpenoids

NP Classifier Class: Abietane diterpenoids, Furanoabietane diterpenoids, Naphthoquinones

NP-Likeness score: 1.953

---

Chemical structure download