Teuvincenone C

Details

• Internal ID: c067404b-c2d4-4e01-ac12-4abd730d6e6e
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: (2R,5S,7R,15S)-9,12,18-trihydroxy-2,7,15-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),8,12,17-tetraen-10-one
• SMILES (Canonical): CC1CC2=C(C3=C(C(=C2O1)O)C4(CCC5CC5(C4=C(C3=O)O)C)C)O
• SMILES (Isomeric): C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CC[C@H]5C[C@]5(C4=C(C3=O)O)C)C)O
• InChI: InChI=1S/C20H22O5/c1-8-6-10-13(21)11-12(15(23)17(10)25-8)19(2)5-4-9-7-20(9,3)18(19)16(24)14(11)22/h8-9,21,23-24H,4-7H2,1-3H3/t8-,9-,19+,20+/m0/s1
• InChI Key: BHZINWNKPSPIIT-UDVZHLOTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₅
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.14672380 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 4.30

Synonyms

• CHEMBL1287967

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	96.46%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.57%	99.23%
CHEMBL2581	P07339	Cathepsin D	91.43%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.20%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.23%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.97%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.80%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.68%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.16%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.65%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	86.10%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.70%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.67%	96.38%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.07%	89.05%
CHEMBL237	P41145	Kappa opioid receptor	81.95%	98.10%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.39%	93.40%
CHEMBL1871	P10275	Androgen Receptor	81.37%	96.43%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	81.16%	95.71%
CHEMBL259	P32245	Melanocortin receptor 4	80.88%	95.38%

Plants that contains it

• Teucrium polium

Cross-Links

• PubChem: 21599888
• LOTUS: LTS0134332
• wikiData: Q104936327