(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 7cd4e978-175d-4848-a974-a76f49af8334
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC45CC46CCC7(C(C(CC7(C6CC(C5C3(C)C)O)C)OC8C(C(C(C(O8)CO)O)O)O)C(C)CCC(C(C)(C)O)O)C)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]45C[C@]46CC[C@@]7([C@H]([C@H](C[C@]7([C@@H]6C[C@@H]([C@H]5C3(C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)[C@H](C)CC[C@@H](C(C)(C)O)O)C)O)O)O)O)O
• InChI: InChI=1S/C47H80O18/c1-20(9-10-27(51)43(5,6)59)29-24(62-40-36(58)34(56)32(54)25(17-48)63-40)16-45(8)26-15-22(49)38-42(3,4)28(11-12-47(38)19-46(26,47)14-13-44(29,45)7)64-41-37(31(53)23(50)18-60-41)65-39-35(57)33(55)30(52)21(2)61-39/h20-41,48-59H,9-19H2,1-8H3/t20-,21+,22+,23-,24+,25-,26+,27+,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,38+,39+,40-,41+,44-,45+,46+,47-/m1/s1
• InChI Key: MWNPPCNDDGPHRL-RMVFRIJVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₀O₁₈
• Molecular Weight: 933.10 g/mol
• Exact Mass: 932.53446570 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: 0.40

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.33%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.29%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	98.24%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.93%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.28%	96.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	93.86%	92.88%
CHEMBL2581	P07339	Cathepsin D	92.15%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.96%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	91.53%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	91.06%	95.93%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.49%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.98%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	89.38%	97.79%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.61%	97.31%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.58%	96.21%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.45%	92.94%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	87.96%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.94%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	87.80%	92.78%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.40%	97.29%
CHEMBL1951	P21397	Monoamine oxidase A	87.25%	91.49%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	86.92%	92.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.77%	97.14%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	86.63%	99.17%
CHEMBL206	P03372	Estrogen receptor alpha	86.56%	97.64%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.46%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.14%	97.36%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.63%	92.86%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.59%	90.24%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	85.12%	99.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.71%	95.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.21%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.12%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.11%	100.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.89%	97.86%
CHEMBL4302	P08183	P-glycoprotein 1	83.57%	92.98%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	83.02%	95.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.97%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.14%	100.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	82.04%	96.31%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.82%	89.62%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.79%	91.24%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.76%	98.57%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.30%	95.83%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	81.01%	95.42%
CHEMBL259	P32245	Melanocortin receptor 4	80.83%	95.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.67%	90.08%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.65%	89.50%
CHEMBL4581	P52732	Kinesin-like protein 1	80.40%	93.18%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.00%	96.47%

Plants that contains it

• Astragalus prusianus
• Astragalus taschkendicus

Cross-Links

• PubChem: 102008354
• LOTUS: LTS0272231
• wikiData: Q105173677