[22-(2-Hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate

Details

• Internal ID: 2a1ec1e8-b0b5-4ba3-bca8-e963871e7c62
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC2(C3CCC4C(C(CCC45C3(C5)CCC26C1C7(CCC(O7)(OC6)C(C)(C)O)C)OC8C(C(C(CO8)O)O)O)(C)C)C
• SMILES (Isomeric): CC(=O)OC1CC2(C3CCC4C(C(CCC45C3(C5)CCC26C1C7(CCC(O7)(OC6)C(C)(C)O)C)OC8C(C(C(CO8)O)O)O)(C)C)C
• InChI: InChI=1S/C37H58O10/c1-20(38)45-22-16-32(6)24-9-8-23-30(2,3)25(46-29-27(41)26(40)21(39)17-43-29)10-11-34(23)18-35(24,34)13-14-36(32)19-44-37(31(4,5)42)15-12-33(7,47-37)28(22)36/h21-29,39-42H,8-19H2,1-7H3
• InChI Key: UFCGPJWMJBSBEB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₈O₁₀
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.40299804 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 3.60

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.53%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.52%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.55%	96.77%
CHEMBL204	P00734	Thrombin	93.97%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.83%	96.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	93.16%	95.69%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.39%	95.71%
CHEMBL2581	P07339	Cathepsin D	90.92%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.59%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.11%	97.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.98%	98.75%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	89.51%	95.71%
CHEMBL259	P32245	Melanocortin receptor 4	88.24%	95.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.34%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.70%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.60%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.17%	97.09%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.82%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.47%	92.88%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.39%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.94%	89.34%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.86%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.71%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.49%	97.28%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.87%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.49%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.97%	91.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.77%	95.56%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.48%	97.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.72%	85.14%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.48%	82.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.82%	86.33%
CHEMBL5028	O14672	ADAM10	80.34%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.05%	82.69%

Plants that contains it

• Beesia calthifolia
• Salvia glutinosa
• Salvia miltiorrhiza
• Salvia paramiltiorrhiza
• Salvia yunnanensis

Cross-Links

• PubChem: 85360387
• LOTUS: LTS0215489
• wikiData: Q105342369