Teuvincenone B

Details

• Internal ID: 4018c338-36ca-495d-b36f-8e029420ae69
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one
• SMILES (Canonical): CC1CC2=C(C3=C(C(=C2O1)O)C4(CCCC(C4=C(C3=O)O)(C)C)C)O
• SMILES (Isomeric): C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCCC(C4=C(C3=O)O)(C)C)C)O
• InChI: InChI=1S/C20H24O5/c1-9-8-10-13(21)11-12(15(23)17(10)25-9)20(4)7-5-6-19(2,3)18(20)16(24)14(11)22/h9,21,23-24H,5-8H2,1-4H3/t9-,20+/m0/s1
• InChI Key: MVLKANNSFKZLTO-GWNMQOMSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 4.80

Synonyms

• 127419-64-1
• Phenanthro[3,2-b]furan-6(2H)-one, 1,3,4,8,9,11b-hexahydro-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-, (9S,11bR)-
• CHEMBL1287880
• DTXSID601110886
• AKOS040763222
• (9S,11bR)-1,3,4,8,9,11b-Hexahydro-5,7,11-trihydroxy-4,4,9,11b-tetramethylphenanthro[3,2-b]furan-6(2H)-one

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	98.95%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.43%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.91%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.56%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.18%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	89.07%	94.75%
CHEMBL1951	P21397	Monoamine oxidase A	88.78%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.45%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.90%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.37%	94.45%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.94%	97.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.33%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.99%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.36%	95.89%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	80.44%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.17%	98.75%

Plants that contains it

• Teucrium divaricatum
• Teucrium polium

Cross-Links

• PubChem: 14467638
• LOTUS: LTS0170103
• wikiData: Q104399936