(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6S)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: aa6d7974-cd94-4a60-90a5-453cb23ca230
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6S)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(CO8)OC9C(C(C(C(O9)C)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4CCC5(C(C4)CCC6C5CCC7(C6CC8C7C(C9(O8)CCC(CO9)C)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
• InChI: InChI=1S/C50H82O21/c1-20-8-13-50(64-17-20)21(2)32-28(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-45-41(60)38(57)35(54)30(68-45)18-62-44-40(59)36(55)31(19-63-44)69-47-43(39(58)33(52)22(3)65-47)70-46-42(61)37(56)34(53)29(16-51)67-46/h20-47,51-61H,6-19H2,1-5H3/t20?,21?,22-,23?,24?,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?/m0/s1
• InChI Key: QNJFMLSHQKNGEF-JZTQNTNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₂O₂₁
• Molecular Weight: 1019.20 g/mol
• Exact Mass: 1018.53485962 g/mol
• Topological Polar Surface Area (TPSA): 315.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.59%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	93.39%	91.49%
CHEMBL226	P30542	Adenosine A1 receptor	93.07%	95.93%
CHEMBL233	P35372	Mu opioid receptor	92.70%	97.93%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.05%	93.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.67%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.42%	95.50%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	91.31%	97.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.11%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	91.05%	98.10%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.03%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.66%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.62%	95.58%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	90.31%	97.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.13%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.46%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.44%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.29%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.05%	92.86%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.04%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	86.93%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.24%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.43%	100.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.83%	95.36%
CHEMBL220	P22303	Acetylcholinesterase	84.05%	94.45%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	83.97%	96.67%
CHEMBL1871	P10275	Androgen Receptor	83.52%	96.43%
CHEMBL2996	Q05655	Protein kinase C delta	83.21%	97.79%
CHEMBL259	P32245	Melanocortin receptor 4	82.07%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.79%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.76%	95.83%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.08%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.01%	93.04%
CHEMBL204	P00734	Thrombin	80.94%	96.01%
CHEMBL5957	P21589	5'-nucleotidase	80.88%	97.78%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.49%	99.17%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.49%	80.33%

Plants that contains it

• Asparagus cochinchinensis

Cross-Links

• PubChem: 5320678
• LOTUS: LTS0172177
• wikiData: Q105224490