2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid

Details

• Internal ID: 6f0e0872-33c0-4522-8fda-c5b64a1b1901
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: 2-[5-acetyloxy-4-[6-formyloxy-1-(furan-3-yl)-3a-hydroxy-7-(2-hydroxy-3-methylpentanoyl)oxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-2-(hydroxymethyl)-2,4-dimethyl-7-oxooxepan-3-yl]acetic acid
• SMILES (Canonical): CCC(C)C(C(=O)OC1C(C(C(=C)C2(C1(C(CC2=O)C3=COC=C3)C)O)C4(C(CC(=O)OC(C4CC(=O)O)(C)CO)OC(=O)C)C)OC=O)O
• SMILES (Isomeric): CCC(C)C(C(=O)OC1C(C(C(=C)C2(C1(C(CC2=O)C3=COC=C3)C)O)C4(C(CC(=O)OC(C4CC(=O)O)(C)CO)OC(=O)C)C)OC=O)O
• InChI: InChI=1S/C35H46O15/c1-8-17(2)28(43)31(44)49-30-29(47-16-37)27(18(3)35(45)23(39)11-21(34(30,35)7)20-9-10-46-14-20)33(6)22(12-25(40)41)32(5,15-36)50-26(42)13-24(33)48-19(4)38/h9-10,14,16-17,21-22,24,27-30,36,43,45H,3,8,11-13,15H2,1-2,4-7H3,(H,40,41)
• InChI Key: BKEMYFWKZCXFTC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₅
• Molecular Weight: 706.70 g/mol
• Exact Mass: 706.28367076 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 1.20

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	99.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.99%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.21%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.53%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.44%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.61%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.99%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	91.95%	90.17%
CHEMBL3524	P56524	Histone deacetylase 4	88.64%	92.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.05%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.46%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.17%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.54%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	85.33%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.78%	96.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	83.46%	80.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.79%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	81.60%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.46%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.84%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.39%	89.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.33%	100.00%

Plants that contains it

• Aphanamixis polystachya

Cross-Links

• PubChem: 75597911
• LOTUS: LTS0222936
• wikiData: Q104937527