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

Details

• Internal ID: 94300c43-925c-45df-bb08-9443233420d6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1R,2S,3R,4S,4aR,8R,8aR)-8a-(acetyloxymethyl)-1-benzoyloxy-3-hydroxy-3,4-dimethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]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)C=CC6=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)/C=C/C6=CC(=O)OC6
• InChI: InChI=1S/C36H38O10/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/h4-9,11-14,16,18-19,27,29-30,41H,10,15,17,20-22H2,1-3H3/b18-16+/t27-,29+,30+,33+,34+,35+,36+/m1/s1
• InChI Key: QBZLUKXXDDCCTL-PTORRXNSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₈O₁₀
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.24649740 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
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.30%	86.33%
CHEMBL2581	P07339	Cathepsin D	97.36%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.18%	91.11%
CHEMBL240	Q12809	HERG	96.67%	89.76%
CHEMBL221	P23219	Cyclooxygenase-1	94.60%	90.17%
CHEMBL1951	P21397	Monoamine oxidase A	92.74%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.51%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.80%	99.23%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.43%	83.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.17%	94.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.73%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.88%	100.00%
CHEMBL5028	O14672	ADAM10	88.27%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.00%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.41%	96.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.35%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.04%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.58%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.72%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.35%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.72%	89.00%
CHEMBL2535	P11166	Glucose transporter	80.51%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	80.18%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.17%	92.62%

Plants that contains it

• Scutellaria alpina

Cross-Links

• PubChem: 101681943
• LOTUS: LTS0177242
• wikiData: Q105218105