[3,4,5-Triacetyloxy-6-[[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate

Details

• Internal ID: e8aa535f-911d-4e3f-bce8-b964c093fc9a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [3,4,5-triacetyloxy-6-[[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
• SMILES (Canonical): CCC(C=CC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)C(C)C
• SMILES (Isomeric): CCC(C=CC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)C(C)C
• InChI: InChI=1S/C43H64O11/c1-11-29(23(2)3)13-12-24(4)32-14-15-33-37-34(17-19-43(32,33)10)42(9)18-16-31(20-30(42)21-35(37)48)53-41-40(52-28(8)47)39(51-27(7)46)38(50-26(6)45)36(54-41)22-49-25(5)44/h12-13,21,23-24,29,31-34,36-41H,11,14-20,22H2,1-10H3
• InChI Key: BNXCGNXMUCWRST-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₄O₁₁
• Molecular Weight: 757.00 g/mol
• Exact Mass: 756.44486285 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 7.60

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	99.37%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.56%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	98.54%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.93%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.90%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.20%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.10%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.10%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.96%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	89.96%	92.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	88.41%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.97%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.79%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.13%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.16%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	85.08%	98.59%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.45%	100.00%
CHEMBL5028	O14672	ADAM10	83.41%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.03%	82.69%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.65%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.76%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.74%	99.23%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.66%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.35%	91.19%

Plants that contains it

• Gynura japonica

Cross-Links

• PubChem: 162887756
• LOTUS: LTS0090918
• wikiData: Q104939077