[2-[[3,11-dihydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate

Details

• Internal ID: 6a8c1059-35aa-4465-a28a-23d45eb31481
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [2-[[3,11-dihydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
• InChI: InChI=1S/C35H56O9/c1-17(2)8-11-25(38)18(3)28-27(44-33-31(41)32(43-20(5)36)30(40)19(4)42-33)15-24-23-10-9-21-14-22(37)12-13-34(21,6)29(23)26(39)16-35(24,28)7/h8-9,18-19,22-33,37-41H,10-16H2,1-7H3
• InChI Key: HXVCDGUJPZAQFA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₆O₉
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.39243336 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 3.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.69%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.48%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.39%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.80%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	94.50%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.41%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.03%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.53%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.79%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.62%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.41%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.38%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	88.90%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.03%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.00%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.68%	91.07%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.57%	89.50%
CHEMBL3401	O75469	Pregnane X receptor	85.10%	94.73%
CHEMBL5028	O14672	ADAM10	84.09%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.87%	91.19%
CHEMBL255	P29275	Adenosine A2b receptor	83.61%	98.59%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.39%	95.71%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.38%	94.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.12%	93.56%

Plants that contains it

• Ornithogalum saundersiae

Cross-Links

• PubChem: 85149535
• LOTUS: LTS0178866
• wikiData: Q105035156