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

Details

• Internal ID: 6884eb6d-8c6a-4137-92e7-168cd4f88961
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [3,4,5-triacetyloxy-6-[(10,13-dimethyl-17-pentan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]oxan-2-yl]methyl acetate
• SMILES (Canonical): CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C
• SMILES (Isomeric): CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C
• InChI: InChI=1S/C38H58O10/c1-9-10-21(2)29-13-14-30-28-12-11-26-19-27(15-17-37(26,7)31(28)16-18-38(29,30)8)47-36-35(46-25(6)42)34(45-24(5)41)33(44-23(4)40)32(48-36)20-43-22(3)39/h11,21,27-36H,9-10,12-20H2,1-8H3
• InChI Key: CNABFCDKLZBREJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₈O₁₀
• Molecular Weight: 674.90 g/mol
• Exact Mass: 674.40299804 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 7.40

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	99.27%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.21%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.46%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.15%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	94.89%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.52%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	92.30%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.85%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.07%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.99%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.29%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.02%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.31%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.19%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.01%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.61%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.48%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.47%	82.69%
CHEMBL3401	O75469	Pregnane X receptor	82.23%	94.73%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.77%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.31%	99.17%
CHEMBL255	P29275	Adenosine A2b receptor	81.26%	98.59%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.16%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.93%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.58%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.48%	94.08%

Plants that contains it

• Pinus sibirica

Cross-Links

• PubChem: 162973562
• LOTUS: LTS0132110
• wikiData: Q104965475