(2E,4E,6E,8R,10R,12E,14R)-N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]-8,10,12,14-tetramethylhexadeca-2,4,6,12-tetraenamide

Details

• Internal ID: f81dabd4-dc6d-40ae-a2aa-185546ffdc44
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (2E,4E,6E,8R,10R,12E,14R)-N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]-8,10,12,14-tetramethylhexadeca-2,4,6,12-tetraenamide
• SMILES (Canonical): CCC(C)C=C(C)CC(C)CC(C)C=CC=CC=CC(=O)NC(CC1(C2C(O2)C=CC1=O)O)CO
• SMILES (Isomeric): CC[C@@H](C)/C=C(\C)/C[C@H](C)C[C@@H](C)/C=C/C=C/C=C/C(=O)N[C@@H](C[C@@]1([C@@H]2[C@@H](O2)C=CC1=O)O)CO
• InChI: InChI=1S/C29H43NO5/c1-6-20(2)15-22(4)17-23(5)16-21(3)11-9-7-8-10-12-27(33)30-24(19-31)18-29(34)26(32)14-13-25-28(29)35-25/h7-15,20-21,23-25,28,31,34H,6,16-19H2,1-5H3,(H,30,33)/b8-7+,11-9+,12-10+,22-15+/t20-,21+,23-,24+,25+,28+,29-/m1/s1
• InChI Key: KSIWZCYBCSQXTA-VHZBQWTKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₃NO₅
• Molecular Weight: 485.70 g/mol
• Exact Mass: 485.31412347 g/mol
• Topological Polar Surface Area (TPSA): 99.20 Ų
• XlogP: 5.60

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	97.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.80%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.88%	90.17%
CHEMBL268	P43235	Cathepsin K	92.58%	96.85%
CHEMBL226	P30542	Adenosine A1 receptor	89.50%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.19%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.81%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.78%	93.56%
CHEMBL255	P29275	Adenosine A2b receptor	88.20%	98.59%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.15%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.85%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.64%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	86.25%	94.73%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	84.86%	80.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.18%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.39%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.11%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.82%	95.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.79%	85.11%
CHEMBL2514	O95665	Neurotensin receptor 2	80.77%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.25%	96.47%

Plants that contains it

• Mangifera indica

Cross-Links

• PubChem: 162961897
• LOTUS: LTS0213060
• wikiData: Q104400845