methyl (1R,2R,3S,6S,7R)-3-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate

Details

• Internal ID: 0114a860-d4e5-4a37-8ba4-09aa0342938f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: methyl (1R,2R,3S,6S,7R)-3-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate
• SMILES (Canonical): CC(=O)OCC(=CCC(C(C)(C)O)O)C1CCC2(CC(C1C(=O)OC)(CCC2O)O)C
• SMILES (Isomeric): CC(=O)OC/C(=C/C[C@@H](C(C)(C)O)O)/[C@H]1CC[C@]2(C[C@@]([C@@H]1C(=O)OC)(CC[C@H]2O)O)C
• InChI: InChI=1S/C23H38O8/c1-14(24)31-12-15(6-7-17(25)21(2,3)28)16-8-10-22(4)13-23(29,11-9-18(22)26)19(16)20(27)30-5/h6,16-19,25-26,28-29H,7-13H2,1-5H3/b15-6-/t16-,17+,18-,19+,22+,23-/m1/s1
• InChI Key: YFLWESDPLOQEEL-DTNIRDMASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₈O₈
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.25666817 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 1.70

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.98%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.10%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.27%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.16%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.96%	96.38%
CHEMBL4040	P28482	MAP kinase ERK2	95.00%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.15%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.74%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.17%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	89.47%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.03%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.25%	98.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.76%	92.88%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.28%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.98%	97.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.46%	95.71%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.66%	85.31%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.12%	96.90%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.82%	91.03%
CHEMBL204	P00734	Thrombin	83.82%	96.01%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.81%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.69%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.63%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.00%	91.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.85%	91.07%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.44%	94.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.06%	89.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.90%	95.89%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.73%	86.67%
CHEMBL5028	O14672	ADAM10	81.60%	97.50%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.35%	95.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.03%	96.61%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.75%	96.47%
CHEMBL299	P17252	Protein kinase C alpha	80.51%	98.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.27%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162903767
• LOTUS: LTS0081777
• wikiData: Q105347661