2-[2-[[14,22-Dihydroxy-21-(2-hydroxypropan-2-yl)-1,3,12,12,17-pentamethyl-20,24-dioxaheptacyclo[19.2.1.02,19.03,17.06,8.06,16.08,13]tetracosan-11-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: 51ad68ae-046d-4529-87e8-53964cd1692a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: 2-[2-[[14,22-dihydroxy-21-(2-hydroxypropan-2-yl)-1,3,12,12,17-pentamethyl-20,24-dioxaheptacyclo[19.2.1.02,19.03,17.06,8.06,16.08,13]tetracosan-11-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC6C5C7(CC(C(O6)(O7)C(C)(C)O)O)C)C)C)O)OC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)C
• SMILES (Isomeric): CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC6C5C7(CC(C(O6)(O7)C(C)(C)O)O)C)C)C)O)OC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)C
• InChI: InChI=1S/C40H64O14/c1-33(2)24(51-32-28(26(46)20(43)16-50-32)52-31-27(47)25(45)19(42)15-49-31)8-9-39-17-38(39)11-10-35(5)30-21(13-36(35,6)22(38)12-18(41)29(33)39)53-40(34(3,4)48)23(44)14-37(30,7)54-40/h18-32,41-48H,8-17H2,1-7H3
• InChI Key: GQHWHWWRHITXBS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₄O₁₄
• Molecular Weight: 768.90 g/mol
• Exact Mass: 768.42960671 g/mol
• Topological Polar Surface Area (TPSA): 217.00 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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.05%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.85%	96.09%
CHEMBL204	P00734	Thrombin	92.66%	96.01%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.28%	91.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.37%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.47%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	88.74%	95.38%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.69%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	88.65%	95.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.93%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.59%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.47%	82.69%
CHEMBL1871	P10275	Androgen Receptor	87.38%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.09%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.69%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.62%	92.88%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.13%	95.58%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	86.02%	90.24%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	85.34%	98.99%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.34%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.18%	91.07%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.67%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.52%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.28%	89.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	82.59%	94.01%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.56%	97.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.54%	95.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.84%	95.71%
CHEMBL325	Q13547	Histone deacetylase 1	81.10%	95.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.41%	86.33%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.09%	94.78%
CHEMBL340	P08684	Cytochrome P450 3A4	80.03%	91.19%

Plants that contains it

• Astragalus pendulus

Cross-Links

• PubChem: 163044203
• LOTUS: LTS0200843
• wikiData: Q105015393