(3S,7R,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid

Details

• Internal ID: 58e86fdd-0726-4272-86ac-45cc8a0745b7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (3S,7R,8S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
• SMILES (Canonical): CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(O6)CO)O)O)O)C(=O)O)O)C
• SMILES (Isomeric): C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)O)O)C
• InChI: InChI=1S/C38H62O13/c1-18(2)6-5-7-19(3)22-8-9-23-28-24(11-12-37(22,23)4)38(36(46)47)13-10-21(14-20(38)15-25(28)41)48-35-32(45)33(30(43)27(17-40)50-35)51-34-31(44)29(42)26(16-39)49-34/h15,18-19,21-35,39-45H,5-14,16-17H2,1-4H3,(H,46,47)/t19-,21+,22-,23+,24+,25+,26-,27-,28+,29-,30-,31+,32-,33+,34+,35-,37-,38-/m1/s1
• InChI Key: CVXPRXYPQSAZGH-TYXJUXJVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₁₃
• Molecular Weight: 726.90 g/mol
• Exact Mass: 726.41904203 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 3.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.84%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.87%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	94.91%	95.93%
CHEMBL2581	P07339	Cathepsin D	92.73%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.32%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.75%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	90.75%	98.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.57%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.37%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.82%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.98%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.84%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.09%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.70%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.39%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.16%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.49%	95.56%
CHEMBL220	P22303	Acetylcholinesterase	83.52%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.19%	93.04%
CHEMBL2514	O95665	Neurotensin receptor 2	82.99%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.99%	94.33%
CHEMBL5028	O14672	ADAM10	82.83%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.62%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 86293389
• LOTUS: LTS0134419
• wikiData: Q104971072