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

Details

• Internal ID: 1d128326-aa3c-4b94-a663-4525a8455275
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(3S,5R)-5-[(1S)-1-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethyl]-2,2-dimethyloxolan-3-yl] acetate
• SMILES (Canonical): CC(C1CC(C(O1)(C)C)OC(=O)C)C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)C)O
• SMILES (Isomeric): C[C@H]([C@H]1C[C@@H](C(O1)(C)C)OC(=O)C)[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O
• InChI: InChI=1S/C38H62O10/c1-19(22-15-27(45-20(2)40)34(5,6)48-22)28-21(41)16-36(8)25-10-9-24-33(3,4)26(47-32-31(44)30(43)29(42)23(17-39)46-32)11-12-37(24)18-38(25,37)14-13-35(28,36)7/h19,21-32,39,41-44H,9-18H2,1-8H3/t19-,21+,22-,23-,24+,25+,26+,27+,28+,29-,30+,31-,32+,35-,36+,37-,38+/m1/s1
• InChI Key: NTQXFNKJHQJRMA-VNHVPYJPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₁₀
• Molecular Weight: 678.90 g/mol
• Exact Mass: 678.43429817 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 5.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.96%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.89%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.26%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.92%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.16%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.63%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.41%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.70%	92.86%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.21%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.09%	96.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.94%	96.21%
CHEMBL237	P41145	Kappa opioid receptor	88.94%	98.10%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.17%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.61%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.48%	98.95%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.38%	82.50%
CHEMBL340	P08684	Cytochrome P450 3A4	87.08%	91.19%
CHEMBL220	P22303	Acetylcholinesterase	85.82%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.73%	95.89%
CHEMBL3837	P07711	Cathepsin L	84.92%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.18%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.83%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.50%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.90%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.80%	97.47%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.63%	96.77%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.84%	95.50%
CHEMBL259	P32245	Melanocortin receptor 4	80.95%	95.38%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.19%	92.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.19%	100.00%

Plants that contains it

• Corchorus depressus

Cross-Links

• PubChem: 100914108
• LOTUS: LTS0147065
• wikiData: Q105185605