[(1R,2S,3R,4R,4aR,8R,8aR)-8a-(acetyloxymethyl)-1-benzoyloxy-3-hydroxy-3,4-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-2-yl] benzoate

Details

• Internal ID: 001ad7e5-13bf-4a83-873e-bbd60c5096c4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1R,2S,3R,4R,4aR,8R,8aR)-8a-(acetyloxymethyl)-1-benzoyloxy-3-hydroxy-3,4-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-2-yl] benzoate
• SMILES (Canonical): CC(=O)OCC12C(CCCC13CO3)C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)(C)O)(C)CCC6=CC(=O)OC6
• SMILES (Isomeric): CC(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@]([C@@]([C@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)(C)O)(C)CCC6=CC(=O)OC6
• InChI: InChI=1S/C36H40O10/c1-23(37)43-22-36-27(15-10-17-35(36)21-44-35)33(2,18-16-24-19-28(38)42-20-24)34(3,41)29(45-31(39)25-11-6-4-7-12-25)30(36)46-32(40)26-13-8-5-9-14-26/h4-9,11-14,19,27,29-30,41H,10,15-18,20-22H2,1-3H3/t27-,29+,30+,33-,34+,35+,36+/m1/s1
• InChI Key: NHHUZOTVKCPULF-IMZRMVRHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₀O₁₀
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.26214747 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 4.40

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	98.28%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.83%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.31%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.75%	95.17%
CHEMBL240	Q12809	HERG	94.91%	89.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.28%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	91.31%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.61%	96.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.59%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.69%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.54%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.26%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.74%	94.62%
CHEMBL5028	O14672	ADAM10	85.29%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.64%	100.00%
CHEMBL2535	P11166	Glucose transporter	84.20%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.07%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.27%	89.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	81.77%	91.65%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.62%	81.11%
CHEMBL2996	Q05655	Protein kinase C delta	81.26%	97.79%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.09%	92.62%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.75%	96.25%

Plants that contains it

• Scutellaria alpina

Cross-Links

• PubChem: 163075259
• LOTUS: LTS0187686
• wikiData: Q105179382