methyl 2-[(1R,4aS,4bS,5R,8aS,9aR,10R,10aS)-10-acetyloxy-1-(furan-3-yl)-4b,6,6,10a-tetramethyl-4-methylidene-7-oxo-1,2,4a,5,8,8a,9a,10-octahydroindeno[5,6-b][1]benzofuran-5-yl]acetate

Details

• Internal ID: d367050b-c016-4a59-96bb-864bde809977
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: methyl 2-[(1R,4aS,4bS,5R,8aS,9aR,10R,10aS)-10-acetyloxy-1-(furan-3-yl)-4b,6,6,10a-tetramethyl-4-methylidene-7-oxo-1,2,4a,5,8,8a,9a,10-octahydroindeno[5,6-b][1]benzofuran-5-yl]acetate
• SMILES (Canonical): CC(=O)OC1C2C(C(=C)C3=CCC(C13C)C4=COC=C4)C5(C(O2)CC(=O)C(C5CC(=O)OC)(C)C)C
• SMILES (Isomeric): CC(=O)O[C@H]1[C@H]2[C@@H](C(=C)C3=CC[C@@H]([C@]13C)C4=COC=C4)[C@]5([C@@H](O2)CC(=O)C([C@@H]5CC(=O)OC)(C)C)C
• InChI: InChI=1S/C29H36O7/c1-15-18-8-9-19(17-10-11-34-14-17)28(18,5)26(35-16(2)30)25-24(15)29(6)20(12-23(32)33-7)27(3,4)21(31)13-22(29)36-25/h8,10-11,14,19-20,22,24-26H,1,9,12-13H2,2-7H3/t19-,20+,22+,24-,25-,26+,28-,29-/m1/s1
• InChI Key: BBKKOWXDHHJENW-RIXYMHJZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₇
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.24610348 g/mol
• Topological Polar Surface Area (TPSA): 92.00 Ų
• XlogP: 3.10

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	98.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.56%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.27%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.66%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.66%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.12%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.36%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.32%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.03%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.95%	99.17%
CHEMBL5028	O14672	ADAM10	84.96%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.89%	95.50%
CHEMBL4208	P20618	Proteasome component C5	84.72%	90.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.99%	91.24%
CHEMBL2996	Q05655	Protein kinase C delta	82.86%	97.79%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.41%	92.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.67%	94.80%
CHEMBL340	P08684	Cytochrome P450 3A4	81.06%	91.19%

Plants that contains it

• Turraea floribunda

Cross-Links

• PubChem: 12150038
• LOTUS: LTS0173314
• wikiData: Q104922812