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

Details

• Internal ID: 7c63d7af-7d60-46a5-930b-27af3070c874
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1S,3S,4S,4aR,8R,8aR)-8a-(acetyloxymethyl)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] benzoate
• SMILES (Canonical): CC(=O)OCC12C(CCCC13CO3)C(C(CC2OC(=O)C4=CC=CC=C4)(C)O)(C)C(CC5=CC(=O)OC5)OC(=O)C
• SMILES (Isomeric): CC(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@]([C@@](C[C@@H]2OC(=O)C4=CC=CC=C4)(C)O)(C)[C@H](CC5=CC(=O)OC5)OC(=O)C
• InChI: InChI=1S/C31H38O10/c1-19(32)38-18-31-23(11-8-12-30(31)17-39-30)29(4,24(40-20(2)33)13-21-14-26(34)37-16-21)28(3,36)15-25(31)41-27(35)22-9-6-5-7-10-22/h5-7,9-10,14,23-25,36H,8,11-13,15-18H2,1-4H3/t23-,24+,25+,28+,29+,30+,31+/m1/s1
• InChI Key: NPUUGQKYPPZVNP-DQHGQSEYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₈O₁₀
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.24649740 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 2.80

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
CHEMBL2581	P07339	Cathepsin D	98.26%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.00%	90.17%
CHEMBL240	Q12809	HERG	95.95%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.75%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.72%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.49%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.76%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.44%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.04%	83.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.02%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.35%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.29%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.65%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.81%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.85%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.68%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.90%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	82.73%	91.19%
CHEMBL2535	P11166	Glucose transporter	82.68%	98.75%
CHEMBL5028	O14672	ADAM10	82.49%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.90%	93.04%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.24%	97.25%

Plants that contains it

• Scutellaria alpina

Cross-Links

• PubChem: 101681761
• LOTUS: LTS0079773
• wikiData: Q105183420