Methyl 10-(4-methoxybenzoyl)oxy-4,5,9,9,12-pentamethyl-20-oxo-18-prop-1-en-2-yl-19-oxahexacyclo[16.2.2.01,17.04,16.05,13.08,12]docosane-11-carboxylate

Details

• Internal ID: 3aa3403a-de5e-4752-b112-79f43561d8a1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: methyl 10-(4-methoxybenzoyl)oxy-4,5,9,9,12-pentamethyl-20-oxo-18-prop-1-en-2-yl-19-oxahexacyclo[16.2.2.01,17.04,16.05,13.08,12]docosane-11-carboxylate
• SMILES (Canonical): CC(=C)C12CCC3(C1C4CCC5C(C4(CC3)C)(CCC6C5(C(C(C6(C)C)OC(=O)C7=CC=C(C=C7)OC)C(=O)OC)C)C)C(=O)O2
• SMILES (Isomeric): CC(=C)C12CCC3(C1C4CCC5C(C4(CC3)C)(CCC6C5(C(C(C6(C)C)OC(=O)C7=CC=C(C=C7)OC)C(=O)OC)C)C)C(=O)O2
• InChI: InChI=1S/C39H52O7/c1-22(2)39-21-20-38(33(42)46-39)19-18-35(5)25(29(38)39)14-15-27-36(35,6)17-16-26-34(3,4)30(28(32(41)44-9)37(26,27)7)45-31(40)23-10-12-24(43-8)13-11-23/h10-13,25-30H,1,14-21H2,2-9H3
• InChI Key: PSZQSRHVPFUXNO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₂O₇
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.37130399 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 9.10

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	97.90%	91.11%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	95.45%	81.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.78%	95.89%
CHEMBL4208	P20618	Proteasome component C5	93.73%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.57%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.84%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.80%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	90.57%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.95%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.87%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	89.02%	90.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.70%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.04%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.34%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	85.68%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.58%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.32%	97.09%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.36%	87.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.01%	94.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.49%	92.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.95%	99.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.25%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.46%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.45%	94.33%
CHEMBL2535	P11166	Glucose transporter	80.73%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.52%	91.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.20%	93.00%

Plants that contains it

• Alphitonia excelsa

Cross-Links

• PubChem: 163005419
• LOTUS: LTS0135171
• wikiData: Q105214497