[(8R,9R,10R,13S,14S)-17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate

Details

• Internal ID: 62e3fe84-3e8c-46bc-b8ba-e2d73d25a5a9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
• IUPAC Name: [(8R,9R,10R,13S,14S)-17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OC1C(C2C(CC=C3C2(CCC(C3)O)C)C4(C1(C(CC4)C(=O)C)C)O)OC(=O)C
• SMILES (Isomeric): CC(C)CC(=O)OC1C([C@@H]2[C@@H](CC=C3[C@@]2(CCC(C3)O)C)[C@@]4([C@]1(C(CC4)C(=O)C)C)O)OC(=O)C
• InChI: InChI=1S/C28H42O7/c1-15(2)13-22(32)35-25-24(34-17(4)30)23-21(8-7-18-14-19(31)9-11-26(18,23)5)28(33)12-10-20(16(3)29)27(25,28)6/h7,15,19-21,23-25,31,33H,8-14H2,1-6H3/t19?,20?,21-,23+,24?,25?,26+,27+,28+/m1/s1
• InChI Key: VZYFPJYRFFDDKS-JQXKZICJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₇
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.29305367 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 2.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.11%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.42%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	94.56%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.22%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.16%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.76%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.37%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.68%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.32%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.95%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.21%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.07%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.24%	91.19%
CHEMBL237	P41145	Kappa opioid receptor	82.94%	98.10%
CHEMBL5028	O14672	ADAM10	82.46%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.45%	92.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.31%	90.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.83%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.81%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.17%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.93%	86.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.35%	82.50%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.29%	92.95%
CHEMBL226	P30542	Adenosine A1 receptor	80.02%	95.93%

Plants that contains it

• Hoya carnosa

Cross-Links

• PubChem: 138113876
• LOTUS: LTS0129128
• wikiData: Q105300049