Azedarachol

Details

• Internal ID: d260eba1-6b24-4700-8f78-0f29c7c6670c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
• IUPAC Name: [(1R)-1-[(2R,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylprop-2-enoate
• SMILES (Canonical): CC(C1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)O)C)C)O)OC(=O)C(=C)C
• SMILES (Isomeric): C[C@H]([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)O)OC(=O)C(=C)C
• InChI: InChI=1S/C25H40O5/c1-13(2)23(29)30-14(3)22-20(27)11-18-16-7-6-15-10-19(26)21(28)12-25(15,5)17(16)8-9-24(18,22)4/h14-22,26-28H,1,6-12H2,2-5H3/t14-,15+,16-,17+,18+,19+,20+,21-,22+,24+,25+/m1/s1
• InChI Key: HXGDRGSZLLBDBQ-RSAZGPPFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₀O₅
• Molecular Weight: 420.60 g/mol
• Exact Mass: 420.28757437 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 4.60

Synonyms

• HY-N9401
• AKOS040758502
• CS-0159698
• 99305-11-0

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	97.40%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.28%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.09%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.90%	94.45%
CHEMBL204	P00734	Thrombin	90.78%	96.01%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.06%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.50%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.38%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.79%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.64%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.61%	97.25%
CHEMBL1871	P10275	Androgen Receptor	88.41%	96.43%
CHEMBL268	P43235	Cathepsin K	86.54%	96.85%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.06%	96.77%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.97%	89.05%
CHEMBL4040	P28482	MAP kinase ERK2	84.32%	83.82%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.91%	95.58%
CHEMBL221	P23219	Cyclooxygenase-1	83.29%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.71%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.69%	100.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.59%	95.69%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.56%	99.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.25%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.05%	99.23%
CHEMBL237	P41145	Kappa opioid receptor	80.05%	98.10%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 162642287
• LOTUS: LTS0137034
• wikiData: Q105034978