[3-(2-acetyloxypropan-2-yl)-6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxyheptan-2-yl] acetate

Details

• Internal ID: e7217f2e-af0a-4785-aa38-bfa1504990bb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [3-(2-acetyloxypropan-2-yl)-6-[10,13-dimethyl-6,16-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxyheptan-2-yl] acetate
• SMILES (Canonical): CC(C(CCC(C)(C1C(=O)CC2C1(CCC3C2CC(=O)C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C(C)(C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(C(CCC(C)(C1C(=O)CC2C1(CCC3C2CC(=O)C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C(C)(C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C39H62O13/c1-19(49-20(2)41)24(36(4,5)52-21(3)42)11-14-39(8,48)34-29(44)17-26-23-16-28(43)27-15-22(9-12-37(27,6)25(23)10-13-38(26,34)7)50-35-33(47)32(46)31(45)30(18-40)51-35/h19,22-27,30-35,40,45-48H,9-18H2,1-8H3
• InChI Key: WJUNHXCRPOFGDO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₃
• Molecular Weight: 738.90 g/mol
• Exact Mass: 738.41904203 g/mol
• Topological Polar Surface Area (TPSA): 206.00 Ų
• XlogP: 2.70

Synonyms

There are no found synonyms.

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.30%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.94%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.15%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.06%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.59%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.23%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	93.41%	98.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.88%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	91.58%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.67%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.12%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.55%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.38%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.30%	93.04%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.91%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.64%	97.14%
CHEMBL220	P22303	Acetylcholinesterase	87.12%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.66%	96.21%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.12%	95.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.09%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.30%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.18%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.97%	90.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.92%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.39%	94.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.25%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.04%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.89%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.66%	96.90%
CHEMBL3837	P07711	Cathepsin L	80.91%	96.61%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.68%	89.34%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.46%	82.50%
CHEMBL5028	O14672	ADAM10	80.37%	97.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.12%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.01%	89.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14608431
• LOTUS: LTS0128249
• wikiData: Q105307088