methyl 2-[(1R,2S)-2-[(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-3a-methyl-7-methylidene-4-(2-phenylacetyl)oxy-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

Details

• Internal ID: f7dc92f4-855e-4075-a0df-a96ddf49ed23
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: methyl 2-[(1R,2S)-2-[(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-3a-methyl-7-methylidene-4-(2-phenylacetyl)oxy-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
• SMILES (Canonical): CC(=O)OC1C(C(=C)C23C(O2)CC(C3(C1OC(=O)CC4=CC=CC=C4)C)C5=CC(OC5=O)O)C6(C=CC(=O)C(C6CC(=O)OC)(C)C)C
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@@H](C(=C)[C@]23[C@H](O2)C[C@H]([C@@]3([C@H]1OC(=O)CC4=CC=CC=C4)C)C5=C[C@H](OC5=O)O)[C@]6(C=CC(=O)C([C@@H]6CC(=O)OC)(C)C)C
• InChI: InChI=1S/C37H42O11/c1-19-30(35(5)14-13-25(39)34(3,4)24(35)18-27(40)44-7)31(45-20(2)38)32(46-28(41)15-21-11-9-8-10-12-21)36(6)23(17-26-37(19,36)48-26)22-16-29(42)47-33(22)43/h8-14,16,23-24,26,29-32,42H,1,15,17-18H2,2-7H3/t23-,24-,26+,29-,30+,31+,32-,35-,36+,37+/m0/s1
• InChI Key: JOWFODJKLBOEFE-CKKFDHNBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₂O₁₁
• Molecular Weight: 662.70 g/mol
• Exact Mass: 662.27271215 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 3.30

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	98.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.97%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.36%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.10%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.19%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.63%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.33%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.16%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.61%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	87.33%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.44%	95.89%
CHEMBL5028	O14672	ADAM10	86.29%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.11%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.67%	94.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.79%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.32%	92.62%
CHEMBL4208	P20618	Proteasome component C5	84.27%	90.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.02%	94.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.07%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.21%	97.14%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	81.44%	95.55%

Plants that contains it

• Turraea pubescens

Cross-Links

• PubChem: 162984230
• LOTUS: LTS0048581
• wikiData: Q105132557