1Beta-Hydroxycryptotanshinone

Details

• Internal ID: 2d3d4bc9-59ab-4a46-8ff3-a01b831d49b8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives
• IUPAC Name: (1R,9R)-9-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
• SMILES (Canonical): CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C(CCC4(C)C)O
• SMILES (Isomeric): C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3[C@@H](CCC4(C)C)O
• InChI: InChI=1S/C19H20O4/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,9,12,20H,6-8H2,1-3H3/t9-,12+/m0/s1
• InChI Key: GEWNOYPIMWDSBC-JOYOIKCWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₄
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.30

Synonyms

• (1R,9R)-9-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho(1,2-g)(1)benzofuran-10,11-dione
• (1R,9R)-9-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
• RefChem:79610
• 1b-Hydroxycryptotanshinone
• CHEMBL485279

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.49%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.05%	85.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.40%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.33%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.62%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	92.35%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.86%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.02%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.35%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.20%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.14%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.84%	90.71%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.07%	86.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.71%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.50%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.43%	97.09%
CHEMBL1871	P10275	Androgen Receptor	81.21%	96.43%

Plants that contains it

• Salvia abrotanoides

Cross-Links

• PubChem: 10245003
• NPASS: NPC310662
• ChEMBL: CHEMBL485279
• LOTUS: LTS0031197
• wikiData: Q105007389