2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate

Details

• Internal ID: e2524f9f-3a48-44a3-9fee-0959294cc30c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: 2-[(1R,3S,4S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
• SMILES (Canonical): CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4(C3)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(C)(C)OC(=O)C
• InChI: InChI=1S/C37H58O9/c1-19-15-22-29(32(5,6)44-20(2)38)46-37(45-22)17-34(8)24-10-9-23-31(3,4)25(43-30-27(41)26(40)21(39)16-42-30)11-12-35(23)18-36(24,35)14-13-33(34,7)28(19)37/h19,21-30,39-41H,9-18H2,1-8H3/t19-,21-,22-,23+,24+,25+,26+,27-,28-,29+,30+,33-,34+,35-,36+,37-/m1/s1
• InChI Key: BSKNHARRKCTTBW-LLTFDRQESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₈O₉
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.40808342 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 5.30

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	98.87%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.28%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.91%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	90.85%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.66%	96.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.94%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.89%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.88%	85.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.27%	92.88%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.97%	91.24%
CHEMBL2581	P07339	Cathepsin D	88.76%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.96%	97.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.87%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.64%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.40%	97.09%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	85.28%	98.99%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.66%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.60%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.05%	89.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.95%	95.71%
CHEMBL5028	O14672	ADAM10	82.98%	97.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.48%	82.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.48%	82.69%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.09%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	81.84%	95.38%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.68%	87.67%
CHEMBL5255	O00206	Toll-like receptor 4	81.03%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.73%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.28%	91.03%

Plants that contains it

• Actaea asiatica

Cross-Links

• PubChem: 44559105
• LOTUS: LTS0196781
• wikiData: Q104945277