2-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-9-hydroxy-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 8f4e4bb2-68a4-4593-9b52-9f3dd2fc8b5c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: 2-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)O)C)C)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)O)C)C)OC7C(C(C(C(O7)CO)O)O)O
• InChI: InChI=1S/C41H70O14/c1-19(8-9-25(45)37(4,5)51)27-22(53-35-32(50)30(48)29(47)23(16-42)54-35)15-39(7)24-14-20(43)33-36(2,3)26(55-34-31(49)28(46)21(44)17-52-34)10-11-41(33)18-40(24,41)13-12-38(27,39)6/h19-35,42-51H,8-18H2,1-7H3
• InChI Key: PFJSVPFXGSIFAR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₇₀O₁₄
• Molecular Weight: 787.00 g/mol
• Exact Mass: 786.47655690 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 1.50

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	99.18%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.13%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.61%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.59%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	93.85%	97.79%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	93.82%	95.58%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	93.63%	92.88%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.09%	96.61%
CHEMBL2581	P07339	Cathepsin D	91.21%	98.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	91.14%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.16%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.69%	94.45%
CHEMBL4302	P08183	P-glycoprotein 1	89.47%	92.98%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	89.01%	92.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.79%	89.62%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.89%	97.29%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.79%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	87.52%	95.93%
CHEMBL284	P27487	Dipeptidyl peptidase IV	87.46%	95.69%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.58%	82.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.34%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.77%	89.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.59%	90.24%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.44%	92.86%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	85.41%	99.00%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	85.40%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.99%	95.89%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	84.90%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.81%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.77%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.64%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.95%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	83.74%	97.64%
CHEMBL259	P32245	Melanocortin receptor 4	83.41%	95.38%
CHEMBL1937	Q92769	Histone deacetylase 2	83.22%	94.75%
CHEMBL204	P00734	Thrombin	82.99%	96.01%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.80%	92.62%
CHEMBL4581	P52732	Kinesin-like protein 1	82.69%	93.18%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.40%	89.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.32%	96.47%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.90%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.89%	95.50%
CHEMBL1977	P11473	Vitamin D receptor	81.86%	99.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.77%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.58%	92.78%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.80%	90.08%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.42%	98.05%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.13%	97.50%
CHEMBL1871	P10275	Androgen Receptor	80.09%	96.43%

Plants that contains it

• Astragalus amblolepis
• Astragalus dissectus
• Astragalus onobrychioides
• Astragalus pterocephalus
• Astragalus tragacantha

Cross-Links

• PubChem: 4297917
• LOTUS: LTS0075014
• wikiData: Q105207801