Vitextrifolin B

Details

• Internal ID: 1d202674-afbc-4d7b-b1df-7c737ed1eb96
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC1CCC2C(C(CCC2(C13CCC4(O3)CC(OC4OC)OC)C)OC(=O)C)(C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC[C@]4(O3)C[C@@H](O[C@H]4OC)OC)(CC[C@@H](C2(C)C)OC(=O)C)C
• InChI: InChI=1S/C24H40O6/c1-15-8-9-17-21(3,4)18(28-16(2)25)10-11-22(17,5)24(15)13-12-23(30-24)14-19(26-6)29-20(23)27-7/h15,17-20H,8-14H2,1-7H3/t15-,17+,18+,19-,20-,22+,23+,24-/m1/s1
• InChI Key: LGITXCALUZAZQD-ZRRYVOMASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₀O₆
• Molecular Weight: 424.60 g/mol
• Exact Mass: 424.28248899 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 4.40

Synonyms

• CHEMBL2391538

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.03%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	91.29%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.99%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.32%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.05%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.86%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.49%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.06%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.51%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.32%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.47%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.97%	95.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.85%	95.71%

Plants that contains it

• Vitex trifolia

Cross-Links

• PubChem: 71579298
• LOTUS: LTS0148475
• wikiData: Q105151377