(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,4S,5'S,6R,7S,8R,9R,12S,13R,16S)-2-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-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: d456fef3-cda1-46e0-9497-afa566e4e3b7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,4S,5'S,6R,7S,8R,9R,12S,13R,16S)-2-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-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4(C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)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@H]3[C@@H](O2)C[C@@]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[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)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/c1-19-9-14-45(55-18-19)20(2)29-27(62-45)16-44(54)26-8-7-23-15-24(10-12-42(23,5)25(26)11-13-43(29,44)6)58-41-38(61-40-35(52)33(50)31(48)22(4)57-40)36(53)37(28(17-46)59-41)60-39-34(51)32(49)30(47)21(3)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+/m0/s1
• InChI Key: PVGIAHFTLZULFF-NNQMLAIQSA-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: 0.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.31%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.21%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	95.58%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.22%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.05%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.01%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.37%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	91.94%	95.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.82%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.73%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.98%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.80%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.39%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.68%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	84.25%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.81%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.64%	94.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.07%	91.71%
CHEMBL2581	P07339	Cathepsin D	82.84%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.73%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.07%	92.62%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.71%	94.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.14%	97.53%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.07%	93.56%

Plants that contains it

• Dracaena cochinchinensis

Cross-Links

• PubChem: 163017306
• LOTUS: LTS0127026
• wikiData: Q105215438