Phomoxydiene A

Details

• Internal ID: a357d0b3-faf2-4f6f-b040-d45c7a122fd0
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: [(2S,3S)-2-[(1S,6R,7R,8S)-1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
• SMILES (Canonical): CC1C(C2C=CC=CC1(O2)O)C3C(C=CC(=O)O3)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@H]([C@H]2C=CC=C[C@@]1(O2)O)[C@H]3[C@H](C=CC(=O)O3)OC(=O)C
• InChI: InChI=1S/C16H18O6/c1-9-14(11-5-3-4-8-16(9,19)22-11)15-12(20-10(2)17)6-7-13(18)21-15/h3-9,11-12,14-15,19H,1-2H3/t9-,11+,12-,14+,15+,16-/m0/s1
• InChI Key: NCXFWJLAEBFDMA-OBKPYVCOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₆
• Molecular Weight: 306.31 g/mol
• Exact Mass: 306.11033829 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 1.20

Synonyms

• CHEMBL4462522

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.14%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.69%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.13%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.86%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.03%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.98%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.36%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.11%	94.45%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.81%	81.11%
CHEMBL340	P08684	Cytochrome P450 3A4	82.83%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.81%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.16%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.91%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.63%	87.67%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.00%	95.71%

Plants that contains it

• Quercus acutissima

Cross-Links

• PubChem: 139585368
• LOTUS: LTS0252515
• wikiData: Q104913904