Carinatone

Details

• Internal ID: 5fda5ae6-2514-496e-a513-fabbdb9c5789
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)propan-1-one
• SMILES (Canonical): CC(C1=C(C(=CC(=C1)CC=C)OC)O)C(=O)C2=CC(=C(C=C2)OC)OC
• SMILES (Isomeric): CC(C1=C(C(=CC(=C1)CC=C)OC)O)C(=O)C2=CC(=C(C=C2)OC)OC
• InChI: InChI=1S/C21H24O5/c1-6-7-14-10-16(21(23)19(11-14)26-5)13(2)20(22)15-8-9-17(24-3)18(12-15)25-4/h6,8-13,23H,1,7H2,2-5H3
• InChI Key: VOKBRPPPSPIUIB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₅
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.16237386 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 4.40

Synonyms

• 82843-81-0
• AKOS040734290
• 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)propan-1-one
• NCGC00384737-01!1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)propan-1-one

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
CHEMBL1255126	O15151	Protein Mdm4	95.57%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.67%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.29%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.21%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.86%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.63%	91.11%
CHEMBL2535	P11166	Glucose transporter	87.54%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.49%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.57%	90.00%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	85.66%	98.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.35%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.16%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.95%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.85%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	82.33%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.18%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.48%	96.00%

Plants that contains it

• Justicia patentiflora
• Virola pavonis
• Virola surinamensis

Cross-Links

• PubChem: 51136382
• LOTUS: LTS0052424
• wikiData: Q105290222