1-(2,6-Dihydroxyphenyl)-4-methyltridec-4-en-1-one

Details

• Internal ID: b48d34a6-38cc-4855-9bc5-0cc46b7f1263
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2,6-dihydroxyphenyl)-4-methyltridec-4-en-1-one
• SMILES (Canonical): CCCCCCCCC=C(C)CCC(=O)C1=C(C=CC=C1O)O
• SMILES (Isomeric): CCCCCCCCC=C(C)CCC(=O)C1=C(C=CC=C1O)O
• InChI: InChI=1S/C20H30O3/c1-3-4-5-6-7-8-9-11-16(2)14-15-19(23)20-17(21)12-10-13-18(20)22/h10-13,21-22H,3-9,14-15H2,1-2H3
• InChI Key: PQEQPPFLMMZMGT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 5.76
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.8029	80.29%
Blood Brain Barrier	-	0.5230	52.30%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8519	85.19%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8986	89.86%
OATP1B3 inhibitior	+	0.9665	96.65%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7338	73.38%
BSEP inhibitior	+	0.8064	80.64%
P-glycoprotein inhibitior	-	0.6171	61.71%
P-glycoprotein substrate	-	0.7941	79.41%
CYP3A4 substrate	-	0.5630	56.30%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8207	82.07%
CYP3A4 inhibition	+	0.8209	82.09%
CYP2C9 inhibition	-	0.5774	57.74%
CYP2C19 inhibition	+	0.6818	68.18%
CYP2D6 inhibition	-	0.6937	69.37%
CYP1A2 inhibition	+	0.7729	77.29%
CYP2C8 inhibition	-	0.6504	65.04%
CYP inhibitory promiscuity	+	0.7771	77.71%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8034	80.34%
Carcinogenicity (trinary)	Non-required	0.6911	69.11%
Eye corrosion	-	0.9699	96.99%
Eye irritation	+	0.6277	62.77%
Skin irritation	-	0.5787	57.87%
Skin corrosion	-	0.8692	86.92%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7241	72.41%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.7157	71.57%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.5884	58.84%
Acute Oral Toxicity (c)	III	0.4638	46.38%
Estrogen receptor binding	+	0.7804	78.04%
Androgen receptor binding	-	0.6471	64.71%
Thyroid receptor binding	+	0.6638	66.38%
Glucocorticoid receptor binding	+	0.6490	64.90%
Aromatase binding	+	0.5853	58.53%
PPAR gamma	+	0.8863	88.63%
Honey bee toxicity	-	0.9838	98.38%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7608	76.08%
Fish aquatic toxicity	+	0.9972	99.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	98.64%	92.08%
CHEMBL2581	P07339	Cathepsin D	97.53%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.50%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.61%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.48%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.23%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.25%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.82%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.44%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.11%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.11%	94.45%

Plants that contains it

• Horsfieldia glabra

Cross-Links

• PubChem: 85585771
• LOTUS: LTS0172708
• wikiData: Q105213198