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

Details

• Internal ID: d4bf0960-3e5b-453d-81a4-dcef1a17d8c0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C(C(C(=C)C23C1(C(CC2O3)C4=CC(=O)OC4O)C)C5(C=CC(=O)C(C5CC(=O)OC)(C)C)C)OC(=O)C
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@]23[C@@]1([C@@H](C[C@H]2O3)C4=CC(=O)O[C@H]4O)C)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C)OC(=O)C
• InChI: InChI=1S/C34H44O11/c1-10-16(2)29(39)44-28-27(42-18(4)35)26(32(7)12-11-22(36)31(5,6)21(32)15-24(37)41-9)17(3)34-23(45-34)14-20(33(28,34)8)19-13-25(38)43-30(19)40/h11-13,16,20-21,23,26-28,30,40H,3,10,14-15H2,1-2,4-9H3/t16-,20+,21+,23-,26-,27-,28+,30-,32+,33-,34-/m1/s1
• InChI Key: PYCKPNAFYRNXSN-XNWZFBHHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₄O₁₁
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.28836222 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 2.70

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	98.60%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.40%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.09%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	95.45%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.75%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.57%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	91.51%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.22%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	87.48%	98.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.05%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.91%	95.71%
CHEMBL226	P30542	Adenosine A1 receptor	86.59%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.30%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.54%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.49%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.51%	92.62%
CHEMBL4208	P20618	Proteasome component C5	82.86%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.76%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.65%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.77%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	80.26%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.17%	94.33%

Plants that contains it

• Turraea pubescens

Cross-Links

• PubChem: 163189865
• LOTUS: LTS0158073
• wikiData: Q105216511