[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylate

Details

• Internal ID: 61b75625-6817-4ad4-962d-54c3d03cb378
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylate
• SMILES (Canonical): CC(=CC(=O)CC1C2C(CC3(C2(C(CC4C3=CCC5C4(CCC(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)C)O)C)COC(=O)C)OC1=O)C
• SMILES (Isomeric): CC(=CC(=O)CC1C2C(CC3(C2(C(CC4C3=CCC5C4(CCC(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)C)O)C)COC(=O)C)OC1=O)C
• InChI: InChI=1S/C40H56O15/c1-18(2)12-21(44)13-22-30-25(53-34(22)49)15-40(17-51-19(3)42)23-8-9-27-37(5,24(23)14-28(45)39(30,40)7)11-10-29(52-20(4)43)38(27,6)36(50)55-35-33(48)32(47)31(46)26(16-41)54-35/h8,12,22,24-33,35,41,45-48H,9-11,13-17H2,1-7H3
• InChI Key: CNBPSPDNZJNBAZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₁₅
• Molecular Weight: 776.90 g/mol
• Exact Mass: 776.36192108 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 1.50

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL204	P00734	Thrombin	70 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.12%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.93%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.09%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.88%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.80%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.75%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.32%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.57%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.27%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.56%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.03%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	87.01%	92.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.33%	97.28%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	84.40%	91.65%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.41%	96.21%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.86%	97.14%
CHEMBL5028	O14672	ADAM10	82.57%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.47%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.04%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.63%	95.89%

Plants that contains it

• Lantana camara

Cross-Links

• PubChem: 45783112
• LOTUS: LTS0195576
• wikiData: Q104965578