IMPPAT Phytochemical information: 
Tanshinone IIA
Tanshinone IIA
View 3D structure using JSmol
Summary

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
Scaffold Graph/Node/Bond level: O=C1C(=O)c2c(ccc3c2CCCC3)-c2occc21
Scaffold Graph/Node level: OC1C(O)C2C3CCCCC3CCC2C2OCCC12
Scaffold Graph level: CC1C(C)C2C3CCCCC3CCC2C2CCCC12
Functional groups: cC(=O)C(c)=O; coc
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
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 download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Tanshinone IIA
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
Tanshinone IIA
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.6824
Tanshinone IIA
Chemical descriptors
Tanshinone IIA
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000219070MMP2822
ENSP00000227507CCND1800
ENSP00000254227NR0B2800
ENSP00000343040HMGB1786
ENSP00000344352ATF3800
ENSP00000363667PTPN3800
ENSP00000368683EDN1786
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.
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