Natural Product (NP) Details

General Information of the NP (ID: NP5204)
Name
Tanshinone I
Synonyms
Tanshinone I; 568-73-0; Tanshinone A; Tanshinon I; Tanshinone; 1,6-Dimethylphenanthro[1,2-b]furan-10,11-dione; Tanshinone-I; UNII-03UUH3J385; C18H12O3; 1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dione; MLS000697676; 03UUH3J385; 1,6-Dimethyl-phenanthro[1,2-b]furan-10,11-dione; 1,6-dimethylnaphtho[1,2-g]benzofuran-10,11-dione; MFCD00210563; Phenanthro[1,2-b]furan-10,11-dione, 1,6-dimethyl-; SMR000445578; 1,6-Dimethylphenanthro(1,2-b)furan-10,11-dione; Phenanthro(1,2-b)furan-10,11-dione, 1,6-Dimethyl-; Tanshinquinone I; Tanshinone I,(S); TRISTEARYLORTHOFORMATE; MLS006011773; SCHEMBL244391; CHEMBL363535; cid_114917; AIGAZQPHXLWMOJ-UHFFFAOYSA-; BDBM51317; DTXSID90972247; Tanshinone I, analytical standard; CHEBI:149906; HMS2222J14; HMS3656A11; Tanshinone I, >=98% (HPLC); BCP28292; HY-N0134; ZINC2558154; BBL010133; s2364; STK801472; AKOS005613012; AC-7999; CCG-267206; MCULE-4980744982; NCGC00247624-01; NCGC00247624-02; NCGC00247624-03; NCGC00247624-05; AK168189; AS-68049; DB-052982; FT-0632407; N1845; SW219821-1; V1541; 568T730; A831218; Q-100655; 1,6-dimethylnaphtho[1,2-g]benzofuran-10,11-quinone; 1,6-Dimethylphenanthro[1,2-b]furan-10,11-dione #; Q27247588; 1,6-dimethyl-10H,11H-phenanthro[1,2-b]furan-10,11-dione
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Species Origin Salvia miltiorrhiza ...     Click to Show/Hide
Salvia miltiorrhiza
Kingdom: Viridiplantae
Phylum: Streptophyta
Class: Magnoliopsida
Order: Lamiales
Family: Lamiaceae
Genus: Salvia
Species: Salvia miltiorrhiza
Disease Ovarian cancer [ICD-11: 2C73] Investigative [1]
Structure
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2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -4.352
 
MDCK Permeability
 -4.531
 
PAMPA
 - -
 
HIA
 -
 
Distribution
VDss
 0.042
 
PPB
 99%
 
BBB
 - - -
 
Metabolism
CYP1A2 inhibitor
 +++
CYP1A2 substrate
 +++
CYP2C19 inhibitor
 +++
CYP2C19 substrate
 -
CYP2C9 inhibitor
 +++
CYP2C9 substrate
 - - -
CYP2D6 inhibitor
 +++
CYP2D6 substrate
 - - -
CYP3A4 inhibitor
 +
CYP3A4 substrate
 - - -
CYP2B6 inhibitor
 ++
CYP2B6 substrate
 - - -
CYP2C8 inhibitor
 +++
HLM Stability
 +++
 
Excretion
CLplasma
 4.996
 
T1/2
 0.681
Toxicity
DILI
 +++
 
Rat Oral Acute Toxicity
 ++
 
FDAMDD
 ++
 
Respiratory
 +
 
Human Hepatotoxicity
 ++
 
Ototoxicity
 -
 
Drug-induced Nephrotoxicity
 ++
 
Drug-induced Neurotoxicity
 ++
 
Hematotoxicity
 +++
 
Genotoxicity
 +++
 
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++). 2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
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Formula
C18H12O3
PubChem CID
114917
Canonical SMILES
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4C
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
CAS Number
CAS 568-73-0
ChEBI ID
CHEBI:149906
Herb ID
HBIN045505
SymMap ID
SMIT00260
TCMSP ID
MOL007157
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          Lenalidomide      Multiple myeloma     Click to Show/Hide the Molecular Data of This Drug
                 Achieving Therapeutic Synergy     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    Molecule(s)
                    Regulation		 Down-regulation Expression ACD  Molecule Info 
Pathway MAP
Down-regulation Expression TERF2IP  Molecule Info 
Pathway MAP
Down-regulation Expression TNKS-1  Molecule Info 
Pathway MAP
                    In-vitro Model RPMI-8226 CVCL_0014 Plasma cell myeloma Homo sapiens
U266B1 CVCL_0566 Plasma cell myeloma Homo sapiens
                    Experimental
                    Result(s)		 Combination of TanI with standard chemotherapeutic drug Len, potentiates cell death in myeloma cells.
References
Reference 1 Tanshinone I attenuates the malignant biological properties of ovarian cancer by inducing apoptosis and autophagy via the inactivation of PI3K/AKT/mTOR pathway. Cell Prolif. 2020 Feb;53(2):e12739.
Reference 2 Novel combination of tanshinone I and lenalidomide induces chemo-sensitivity in myeloma cells by modulating telomerase activity and expression of shelterin complex and its associated molecules. Mol Biol Rep. 2018 Dec;45(6):2429-2439.
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