[(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate

Details

• Internal ID: 1badafa7-27d9-4ef0-8380-a83547cd356c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4R)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC(C7C(=O)C)OC(=O)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@@H]([C@@H]7C(=O)C)OC(=O)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)CO)O)O)O)O
• InChI: InChI=1S/C51H82O24/c1-20(19-67-46-41(64)39(62)35(58)29(16-52)71-46)6-9-32(56)70-28-15-27-25-8-7-23-14-24(10-12-50(23,4)26(25)11-13-51(27,5)33(28)21(2)55)69-49-45(75-48-43(66)40(63)36(59)30(17-53)72-48)44(37(60)31(18-54)73-49)74-47-42(65)38(61)34(57)22(3)68-47/h7,20,22,24-31,33-49,52-54,57-66H,6,8-19H2,1-5H3/t20-,22+,24+,25-,26+,27+,28+,29-,30-,31-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49-,50+,51+/m1/s1
• InChI Key: SOASBLFFDVGYTP-ALZZBFKZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₄
• Molecular Weight: 1079.20 g/mol
• Exact Mass: 1078.51960348 g/mol
• Topological Polar Surface Area (TPSA): 380.00 Ų
• XlogP: -2.00

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	99.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.28%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.67%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	92.32%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.31%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.50%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.84%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.66%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	90.33%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.41%	89.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.10%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.21%	97.25%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.82%	94.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.42%	99.17%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.42%	94.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.02%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.87%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.47%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.37%	91.19%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.25%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.89%	86.33%
CHEMBL237	P41145	Kappa opioid receptor	81.10%	98.10%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.33%	98.46%

Plants that contains it

• Dioscorea panthaica

Cross-Links

• PubChem: 163023879
• LOTUS: LTS0029583
• wikiData: Q105256813