[(1S)-2-[(1S,2R,4S,4aR,5R,6R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-6-hydroxy-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2R)-2-methylbutanoate

Details

• Internal ID: 431f412d-8c83-4950-b4c1-b847ffd36a81
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1S)-2-[(1S,2R,4S,4aR,5R,6R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-6-hydroxy-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC(CC1(C(CC(C2(C1CCC(C23CO3)O)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1CC[C@H]([C@]23CO3)O)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4
• InChI: InChI=1S/C29H42O10/c1-7-16(2)26(34)39-21(20-11-25(33)35-13-20)12-27(6)17(3)10-24(38-19(5)31)28(14-36-18(4)30)22(27)8-9-23(32)29(28)15-37-29/h11,16-17,21-24,32H,7-10,12-15H2,1-6H3/t16-,17-,21+,22-,23-,24+,27+,28+,29-/m1/s1
• InChI Key: FDAGNZHAXHRETJ-BKPNEVOOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₁₀
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.27779753 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 2.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.40%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.84%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.77%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.47%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.73%	82.69%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.97%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.73%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.79%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.32%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.83%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.80%	96.47%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.78%	96.77%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.52%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.99%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.75%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.67%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.73%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	85.49%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.33%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.17%	94.33%
CHEMBL2996	Q05655	Protein kinase C delta	84.79%	97.79%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.54%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.69%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.05%	97.28%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.92%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	81.56%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.37%	89.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.31%	97.21%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.95%	90.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.88%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	80.59%	95.93%

Plants that contains it

• Ajuga reptans

Cross-Links

• PubChem: 162978578
• LOTUS: LTS0028213
• wikiData: Q104993473