Phomolide A

Details

• Internal ID: 78b3c2c4-6753-4379-9c7d-f478c75e25f9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters
• IUPAC Name: (1R,3S,6Z,8Z,10S)-3-propyl-4,11-dioxabicyclo[8.1.0]undeca-6,8-dien-5-one
• SMILES (Canonical): CCCC1CC2C(O2)C=CC=CC(=O)O1
• SMILES (Isomeric): CCC[C@H]1C[C@@H]2[C@@H](O2)/C=C\C=C/C(=O)O1
• InChI: InChI=1S/C12H16O3/c1-2-5-9-8-11-10(15-11)6-3-4-7-12(13)14-9/h3-4,6-7,9-11H,2,5,8H2,1H3/b6-3-,7-4-/t9-,10-,11+/m0/s1
• InChI Key: PBTXLWGLUDWVOG-APRLWHLBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.40

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
CHEMBL230	P35354	Cyclooxygenase-2	97.99%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.20%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.61%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.29%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.82%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.62%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.64%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.98%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585078
• LOTUS: LTS0096697
• wikiData: Q77382684