(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 5a9862db-5f5c-46d2-a517-9c0bf9d596da
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C
• SMILES (Isomeric): C[C@H]1CO[C@@]2(C[C@@H]1O)[C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C
• InChI: InChI=1S/C38H60O13/c1-16-14-47-38(13-24(16)40)17(2)28-26(51-38)12-23-21-7-6-19-10-20(39)11-27(37(19,5)22(21)8-9-36(23,28)4)49-35-33(30(43)25(41)15-46-35)50-34-32(45)31(44)29(42)18(3)48-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3/t16-,17-,18-,20+,21+,22-,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1
• InChI Key: CEUOJNPNKKLCDB-VVFBCDONSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₀O₁₃
• Molecular Weight: 724.90 g/mol
• Exact Mass: 724.40339196 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 1.10

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	98.76%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.52%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.81%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.38%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.03%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.68%	86.33%
CHEMBL1914	P06276	Butyrylcholinesterase	91.85%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.27%	97.25%
CHEMBL332	P03956	Matrix metalloproteinase-1	91.09%	94.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.12%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.66%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	87.97%	90.17%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.61%	97.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.70%	94.00%
CHEMBL1871	P10275	Androgen Receptor	84.27%	96.43%
CHEMBL2581	P07339	Cathepsin D	83.67%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.22%	92.94%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.12%	89.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.97%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.82%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	81.41%	94.73%
CHEMBL5028	O14672	ADAM10	81.05%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.98%	93.04%
CHEMBL325	Q13547	Histone deacetylase 1	80.51%	95.92%

Plants that contains it

• Ornithogalum thyrsoides

Cross-Links

• PubChem: 11181702
• LOTUS: LTS0095606
• wikiData: Q104956075