Spongiosides A

Details

• Internal ID: 3de74b1f-2e03-45dd-9bb3-3087cf258fd3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-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-3-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC(C7C(C)C(CCC(C)C)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)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]7[C@H](C)[C@H](CCC(C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)CO)O)O)O
• InChI: InChI=1S/C51H86O21/c1-20(2)8-11-29(54)21(3)33-30(68-48-42(63)39(60)36(57)31(18-52)69-48)17-28-26-10-9-24-16-25(12-14-50(24,6)27(26)13-15-51(28,33)7)67-49-45(72-47-41(62)38(59)35(56)23(5)66-47)43(64)44(32(19-53)70-49)71-46-40(61)37(58)34(55)22(4)65-46/h9,20-23,25-49,52-64H,8,10-19H2,1-7H3/t21-,22+,23+,25+,26-,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49-,50+,51+/m1/s1
• InChI Key: CMVKGKGHOKTWFO-JIOSVILMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₆O₂₁
• Molecular Weight: 1035.20 g/mol
• Exact Mass: 1034.56615975 g/mol
• Topological Polar Surface Area (TPSA): 337.00 Ų
• XlogP: -0.30

Synonyms

• CHEMBL486480

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	99.22%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	99.14%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.70%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.39%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.64%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.99%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.82%	98.05%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.96%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.79%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.76%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.47%	93.56%
CHEMBL237	P41145	Kappa opioid receptor	89.37%	98.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.25%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.11%	95.89%
CHEMBL332	P03956	Matrix metalloproteinase-1	88.02%	94.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.92%	95.58%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.73%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.00%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.42%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.35%	97.29%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.80%	89.05%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.36%	97.33%
CHEMBL2996	Q05655	Protein kinase C delta	84.13%	97.79%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.21%	90.08%
CHEMBL3401	O75469	Pregnane X receptor	82.31%	94.73%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.05%	97.56%
CHEMBL333	P08253	Matrix metalloproteinase-2	81.98%	96.31%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.77%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.92%	89.67%

Plants that contains it

• Dioscorea spongiosa

Cross-Links

• PubChem: 11040408
• LOTUS: LTS0208405
• wikiData: Q104965275