[(1R,2R,3R,4S,5R,6R,8R,10R,11R)-2-acetyloxy-3-hydroxy-5-[2-[(3S)-2-hydroxyoxolan-3-yl]ethyl]-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: d9646bb3-1af8-43e1-a7ae-e7cbf75da543
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(1R,2R,3R,4S,5R,6R,8R,10R,11R)-2-acetyloxy-3-hydroxy-5-[2-[(3S)-2-hydroxyoxolan-3-yl]ethyl]-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C23C(CC(O1)CC24CO4)C(C(C(C3OC(=O)C)O)C)(C)CCC5CCOC5O
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@@H]1[C@@]23[C@H](C[C@@H](O1)C[C@]24CO4)[C@@]([C@@H]([C@H]([C@@H]3OC(=O)C)O)C)(C)CC[C@H]5CCOC5O
• InChI: InChI=1S/C27H40O9/c1-6-14(2)22(30)36-24-27-19(11-18(35-24)12-26(27)13-33-26)25(5,9-7-17-8-10-32-23(17)31)15(3)20(29)21(27)34-16(4)28/h6,15,17-21,23-24,29,31H,7-13H2,1-5H3/b14-6+/t15-,17+,18-,19-,20-,21+,23?,24-,25+,26+,27+/m1/s1
• InChI Key: YBXJRCICJBWNDE-YIHDATRNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀O₉
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.26723285 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 2.70

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.10%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.09%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.06%	96.77%
CHEMBL221	P23219	Cyclooxygenase-1	94.52%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.11%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.18%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.76%	91.07%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	91.83%	97.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.85%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.53%	94.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.46%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.35%	92.94%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.67%	89.05%
CHEMBL226	P30542	Adenosine A1 receptor	86.48%	95.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.31%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.24%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.10%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.15%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.02%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.81%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.80%	91.19%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.89%	91.03%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.60%	82.50%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.73%	94.80%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.58%	90.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.35%	97.14%

Plants that contains it

• Scutellaria galericulata

Cross-Links

• PubChem: 100936352
• LOTUS: LTS0089147
• wikiData: Q105346099