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

Details

• Internal ID: 2ab1dea5-8db5-4b36-afcd-a2d395f0024a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [3,5-dihydroxy-2-[[17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CCC5(C4CCC3(C2C(C)C(CC=C(C)C)O)C)C)OC6C(C(C(C(O6)CO)O)O)O)O)OC(=O)C)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CCC5(C4CCC3(C2C(C)C(CC=C(C)C)O)C)C)OC6C(C(C(C(O6)CO)O)O)O)O)OC(=O)C)O
• InChI: InChI=1S/C41H66O13/c1-19(2)8-11-28(44)20(3)31-29(53-39-36(49)37(51-22(5)43)32(45)21(4)50-39)17-27-25-10-9-23-16-24(12-14-40(23,6)26(25)13-15-41(27,31)7)52-38-35(48)34(47)33(46)30(18-42)54-38/h8-9,20-21,24-39,42,44-49H,10-18H2,1-7H3
• InChI Key: BOPLCQZRUUPBAU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₆O₁₃
• Molecular Weight: 767.00 g/mol
• Exact Mass: 766.45034216 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: 3.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.47%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.80%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.67%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	94.37%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.22%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.17%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.11%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.80%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.81%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.78%	94.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.92%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.37%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.05%	91.24%
CHEMBL237	P41145	Kappa opioid receptor	87.83%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.75%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.64%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.36%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.77%	93.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.78%	91.07%
CHEMBL5028	O14672	ADAM10	83.30%	97.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.46%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.35%	99.17%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.28%	89.67%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.16%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	81.97%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.87%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.75%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	81.31%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.98%	96.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.80%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.25%	94.23%

Plants that contains it

• Ornithogalum candicans

Cross-Links

• PubChem: 85352345
• LOTUS: LTS0205925
• wikiData: Q104939378