Iso-enacyloxin IIa

Details

• Internal ID: 9a6d67e7-508f-4211-9fc6-f40a342a0515
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: (1S,3R,4S)-3-[(2E,4Z,6E,8E,10Z,12S,13R,14S,17R,18S,19R,20E)-19-carbamoyloxy-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy-4-hydroxycyclohexane-1-carboxylic acid
• InChI: InChI=1S/C33H45Cl2NO11/c1-4-5-13-26(47-33(36)45)29(35)24(38)18-25(39)31(42)30(41)20(3)22(34)12-8-6-10-19(2)11-7-9-14-28(40)46-27-17-21(32(43)44)15-16-23(27)37/h5-14,20-21,23-24,26-27,29-31,37-38,41-42H,4,15-18H2,1-3H3,(H2,36,45)(H,43,44)/b8-6+,11-7-,13-5+,14-9+,19-10+,22-12-/t20-,21+,23+,24-,26-,27-,29+,30-,31-/m1/s1
• InChI Key: IWBADCVFZDCUTN-LHHIMWJPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₅Cl₂NO₁₁
• Molecular Weight: 702.60 g/mol
• Exact Mass: 701.2369666 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 3.70

Synonyms

• (1S,3R,4S)-3-[(2E,4Z,6E,8E,10Z,12S,13R,14S,17R,18S,19R,20E)-19-carbamoyloxy-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy-4-hydroxycyclohexane-1-carboxylic acid
• (1S,3R,4S)-3-(((4Z,6E,8E,10Z,12S,13R,14S,17R,18S,19R)-11,18-dichloro-13,14,17-trihydroxy-19-(C-hydroxycarbonimidoyloxy)-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl)oxy)-4-hydroxycyclohexane-1-carboxylate
• (1S,3R,4S)-3-((2E,4Z,6E,8E,10Z,12S,13R,14S,17R,18S,19R,20E)-19-carbamoyloxy-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl)oxy-4-hydroxycyclohexane-1-carboxylic acid
• (1S,3R,4S)-3-{[(4Z,6E,8E,10Z,12S,13R,14S,17R,18S,19R)-11,18-dichloro-13,14,17-trihydroxy-19-(C-hydroxycarbonimidoyloxy)-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexane-1-carboxylate
• RefChem:148957
• CHEBI:220006

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
CHEMBL4040	P28482	MAP kinase ERK2	99.52%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.47%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.11%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.71%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.82%	90.17%
CHEMBL2581	P07339	Cathepsin D	93.34%	98.95%
CHEMBL204	P00734	Thrombin	92.47%	96.01%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.02%	96.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.97%	89.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.81%	95.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.71%	89.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.98%	96.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.81%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.73%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.57%	85.14%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	88.06%	94.97%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.51%	95.89%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	86.05%	92.32%
CHEMBL340	P08684	Cytochrome P450 3A4	84.74%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.37%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.83%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.66%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.15%	94.33%
CHEMBL2664	P23526	Adenosylhomocysteinase	83.07%	86.67%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.04%	97.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.15%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.46%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684641
• LOTUS: LTS0080061
• wikiData: Q105121468