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

Details

• Internal ID: d7acd658-7b16-4c13-b1cc-77206f14072a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES (Canonical): CC(=O)OC1CC2C3(CC(C(C3(CCC24CC45C1C(C(CC5)OC6C(C(C(C(O6)CO)O)O)O)(C)C)C)C7(CCC(O7)C(C)(C)O)C)O)C
• SMILES (Isomeric): CC(=O)O[C@H]1C[C@H]2[C@@]3(C[C@@H]([C@@H]([C@]3(CC[C@]24C[C@]45[C@@H]1C([C@H](CC5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C)C)[C@]7(CC[C@H](O7)C(C)(C)O)C)O)C
• InChI: InChI=1S/C38H62O11/c1-19(40)46-21-15-23-35(7)16-20(41)29(36(8)11-9-25(49-36)33(4,5)45)34(35,6)13-14-37(23)18-38(37)12-10-24(32(2,3)30(21)38)48-31-28(44)27(43)26(42)22(17-39)47-31/h20-31,39,41-45H,9-18H2,1-8H3/t20-,21-,22+,23-,24-,25-,26+,27-,28+,29-,30-,31-,34+,35-,36+,37-,38+/m0/s1
• InChI Key: BFHFASVSYXCRDK-BZOWASKHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₁₁
• Molecular Weight: 694.90 g/mol
• Exact Mass: 694.42921279 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: 3.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.62%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.98%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.79%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	95.08%	96.95%
CHEMBL220	P22303	Acetylcholinesterase	94.74%	94.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.24%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.45%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.44%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.49%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	88.82%	95.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.53%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.43%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.26%	89.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.96%	82.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.25%	95.50%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.24%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	85.02%	98.10%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.91%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.84%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.77%	96.77%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.67%	94.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.34%	94.23%
CHEMBL2581	P07339	Cathepsin D	83.79%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.48%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	83.25%	97.79%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.02%	89.50%
CHEMBL204	P00734	Thrombin	82.93%	96.01%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.43%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.14%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.72%	92.62%
CHEMBL4683	Q12884	Fibroblast activation protein alpha	80.77%	93.07%

Plants that contains it

• Astragalus trimestris

Cross-Links

• PubChem: 102586381
• LOTUS: LTS0081444
• wikiData: Q104934170