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

Details

• Internal ID: c206dc17-759f-4abe-86ed-3ee234715f56
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(OC(C3O)OC4CC5C6CCC(C6(CC=C5C7(C4CC(CC7)OS(=O)(=O)O)C)C)C(C)(CC(=O)CC(C)C)O)C)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)OC1C(C(C(O1)CO)O)O)O)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](CO[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4C[C@H]5[C@@H]6CC[C@@H]([C@]6(CC=C5[C@@]7([C@@H]4C[C@H](CC7)OS(=O)(=O)O)C)C)[C@](C)(CC(=O)CC(C)C)O)C)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C61H100O32S/c1-22(2)15-26(64)18-61(8,77)36-10-9-29-28-17-32(31-16-27(93-94(78,79)80)11-13-59(31,6)30(28)12-14-60(29,36)7)85-55-47(75)50(39(67)24(4)83-55)90-57-51(91-53-46(74)43(71)37(65)23(3)82-53)42(70)35(21-81-57)88-58-52(44(72)40(68)33(19-62)87-58)92-56-48(76)49(38(66)25(5)84-56)89-54-45(73)41(69)34(20-63)86-54/h12,22-25,27-29,31-58,62-63,65-77H,9-11,13-21H2,1-8H3,(H,78,79,80)/t23-,24-,25-,27+,28+,29+,31-,32+,33-,34+,35-,36+,37-,38+,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+/m1/s1
• InChI Key: NDGOQPRWAMFJLH-FDIXBMMGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₁₀₀O₃₂S
• Molecular Weight: 1377.50 g/mol
• Exact Mass: 1376.5918422 g/mol
• Topological Polar Surface Area (TPSA): 503.00 Ų
• XlogP: -4.10

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.63%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.54%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.84%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.73%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.10%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.29%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.91%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.03%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.39%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.93%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.62%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	88.58%	91.19%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.33%	85.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.96%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.98%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.26%	92.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.67%	97.33%
CHEMBL5028	O14672	ADAM10	85.52%	97.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.23%	95.71%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	84.83%	94.97%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.00%	93.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.96%	96.90%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.69%	92.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.30%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.73%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.41%	91.24%
CHEMBL2996	Q05655	Protein kinase C delta	81.81%	97.79%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.70%	94.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.63%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.35%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.98%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.84%	94.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.13%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 20056237
• LOTUS: LTS0239388
• wikiData: Q105177535