9,9'-Diapo-10,9'-retro-carotene-9,9'-dione

Details

• Internal ID: de460fa2-5ba6-4e98-816f-e24cc6dfd9cb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
• IUPAC Name: (3E,5E,7E,9E,11E,13E)-6,11-dimethylhexadeca-3,5,7,9,11,13-hexaene-2,15-dione
• SMILES (Canonical): CC(=CC=CC(=O)C)C=CC=CC(=CC=CC(=O)C)C
• SMILES (Isomeric): C/C(=C\C=C\C(=O)C)/C=C/C=C/C(=C/C=C/C(=O)C)/C
• InChI: InChI=1S/C18H22O2/c1-15(11-7-13-17(3)19)9-5-6-10-16(2)12-8-14-18(4)20/h5-14H,1-4H3/b9-5+,10-6+,13-7+,14-8+,15-11+,16-12+
• InChI Key: QZHDVYDCBCWFDS-VQWIOURXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₂
• Molecular Weight: 270.40 g/mol
• Exact Mass: 270.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 4.30

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
CHEMBL4040	P28482	MAP kinase ERK2	89.23%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.40%	96.09%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 101716227
• LOTUS: LTS0159990
• wikiData: Q105232042