(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: ab307de1-aeff-4b52-9c2a-f7dc737e521e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)C)OC1
• InChI: InChI=1S/C45H72O17/c1-19-9-14-44(55-18-19)22(4)45(54)29(62-44)16-27-25-8-7-23-15-24(10-12-42(23,5)26(25)11-13-43(27,45)6)58-41-38(61-40-36(53)34(51)31(48)21(3)57-40)37(32(49)28(17-46)59-41)60-39-35(52)33(50)30(47)20(2)56-39/h7,19-22,24-41,46-54H,8-18H2,1-6H3/t19-,20+,21+,22-,24+,25-,26+,27+,28-,29+,30+,31+,32-,33-,34-,35-,36-,37+,38-,39+,40+,41-,42+,43+,44-,45-/m1/s1
• InChI Key: NLMRPYJFEJTQEC-JQHDQEQCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₇
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.47695082 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 0.60

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	98.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.25%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.41%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.31%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.02%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.85%	100.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.19%	97.53%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.92%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.34%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.76%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.19%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	86.80%	95.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.35%	94.75%
CHEMBL2581	P07339	Cathepsin D	86.24%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.00%	91.71%
CHEMBL5255	O00206	Toll-like receptor 4	85.87%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.68%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.45%	94.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.80%	94.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.77%	96.61%
CHEMBL1951	P21397	Monoamine oxidase A	84.77%	91.49%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.48%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.01%	86.92%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.40%	89.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.13%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.82%	96.95%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.74%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.69%	92.62%

Plants that contains it

• Dioscorea bulbifera
• Dracaena arborea

Cross-Links

• PubChem: 46186821
• LOTUS: LTS0173561
• wikiData: Q105181453