[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate

Details

• Internal ID: 9fe319f5-f259-4047-b3df-74a71f107003
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate
• SMILES (Canonical): CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O)C)C)OC8C(C(C(CO8)O)OC9C(C(C(CO9)O)O)OC(=O)C1=CC(=C(C=C1)OC)OC)OC(=O)C)O
• SMILES (Isomeric): C[C@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)OC(=O)C1=CC(=C(C=C1)OC)OC)OC(=O)C)O
• InChI: InChI=1S/C66H100O31/c1-27(2)9-13-36(69)28(3)66(83)44(95-63-57(90-29(4)68)55(38(71)24-87-63)97-62-56(45(72)37(70)23-86-62)96-58(82)30-10-14-39(84-7)40(19-30)85-8)21-35-33-12-11-31-20-32(15-17-64(31,5)34(33)16-18-65(35,66)6)91-61-54(81)51(78)48(75)43(94-61)26-89-60-53(80)50(77)47(74)42(93-60)25-88-59-52(79)49(76)46(73)41(22-67)92-59/h10-11,14,19,27-28,32-35,37-38,41-57,59-63,67,70-81,83H,9,12-13,15-18,20-26H2,1-8H3/t28-,32+,33-,34+,35+,37-,38+,41-,42-,43-,44+,45+,46-,47-,48-,49+,50+,51+,52-,53-,54-,55+,56-,57-,59-,60-,61-,62+,63+,64+,65+,66-/m1/s1
• InChI Key: QJQIJQZEBUTRGW-YQEFZMCWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₁₀₀O₃₁
• Molecular Weight: 1389.50 g/mol
• Exact Mass: 1388.6248564 g/mol
• Topological Polar Surface Area (TPSA): 464.00 Ų
• XlogP: -1.60

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	99.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.10%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.49%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.91%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.26%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.05%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.75%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.67%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.66%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.47%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.39%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.93%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	90.45%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.30%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.31%	91.07%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.22%	89.62%
CHEMBL4581	P52732	Kinesin-like protein 1	88.48%	93.18%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.40%	92.94%
CHEMBL4208	P20618	Proteasome component C5	88.29%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.83%	94.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.68%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	86.43%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.39%	94.00%
CHEMBL220	P22303	Acetylcholinesterase	85.54%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.20%	95.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.72%	91.24%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.71%	89.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.23%	92.62%
CHEMBL5028	O14672	ADAM10	84.13%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.86%	96.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.77%	95.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.32%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.86%	97.21%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.85%	89.50%
CHEMBL226	P30542	Adenosine A1 receptor	81.90%	95.93%
CHEMBL1871	P10275	Androgen Receptor	81.78%	96.43%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.66%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.08%	85.14%

Plants that contains it

• Ornithogalum thyrsoides

Cross-Links

• PubChem: 44575967
• LOTUS: LTS0186124
• wikiData: Q105222818