9-Oxo-12-hydroxy-10,11-dehydroageraphorone

Details

• Internal ID: 2e39516d-4c7d-47a7-a1a3-a731186aa398
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4aR,5Z,8S,8aR)-5-(1-hydroxypropan-2-ylidene)-3,8-dimethyl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
• SMILES (Canonical): CC1CC(=O)C(=C(C)CO)C2C1CC(=O)C(=C2)C
• SMILES (Isomeric): C[C@H]1CC(=O)/C(=C(/C)\CO)/[C@@H]2[C@@H]1CC(=O)C(=C2)C
• InChI: InChI=1S/C15H20O3/c1-8-5-14(18)15(10(3)7-16)12-4-9(2)13(17)6-11(8)12/h4,8,11-12,16H,5-7H2,1-3H3/b15-10-/t8-,11+,12-/m0/s1
• InChI Key: TYBMHGBQRJQXQU-HAGBTFIFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.40

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
CHEMBL2581	P07339	Cathepsin D	95.02%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.76%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.19%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.17%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.60%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.45%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.40%	100.00%

Plants that contains it

• Ageratina adenophora

Cross-Links

• PubChem: 163184473
• LOTUS: LTS0199604
• wikiData: Q105267220