Tanshindiol B

Details

• Internal ID: 8c483b29-0c0f-4ab6-8e64-1be628e91f8f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives
• IUPAC Name: (6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
• SMILES (Canonical): CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)O)O
• SMILES (Isomeric): CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@@H]([C@]4(C)O)O
• InChI: InChI=1S/C18H16O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,7,12,19,22H,4,6H2,1-2H3/t12-,18+/m0/s1
• InChI Key: RTKDBIDPGKCZJS-KPZWWZAWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₅
• Molecular Weight: 312.30 g/mol
• Exact Mass: 312.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 1.20

Synonyms

• 97465-70-8
• CHEMBL3287733
• (6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
• Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-6,7-dihydroxy-1,6-dimethyl-, (6R,7S)-(-)-
• SCHEMBL14417701
• DTXSID101317754
• BDBM50017291
• AKOS040762394
• HY-123903
• CS-0086791

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3137286	Q15910	EZH2/SUZ12/EED complex	520 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.20%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.45%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.98%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.70%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.32%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.19%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.51%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.76%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	86.32%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.89%	93.04%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.82%	96.67%
CHEMBL1871	P10275	Androgen Receptor	82.89%	96.43%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.95%	96.21%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.27%	85.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.45%	95.89%
CHEMBL5028	O14672	ADAM10	80.30%	97.50%

Plants that contains it

• Amentotaxus yunnanensis
• Artemisia siversiana
• Deguelia hatschbachii
• Delphinium cyphoplectrum
• Dioscorea communis
• Euphorbia retusa
• Hemionitis artax
• Salvia miltiorrhiza
• Salvia przewalskii
• Stauntonia obovatifoliola
• Uvaria klaineana
• Vicia sativa

Cross-Links

• PubChem: 5321620
• NPASS: NPC299094
• ChEMBL: CHEMBL3287733
• LOTUS: LTS0259936
• wikiData: Q104394046