1-(2,6-Dihydroxy-4-methoxyphenyl)deca-3,7-dien-1-one

Details

• Internal ID: 7c65d259-977a-49c3-82e1-5252752f5e3f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2,6-dihydroxy-4-methoxyphenyl)deca-3,7-dien-1-one
• SMILES (Canonical): CCC=CCCC=CCC(=O)C1=C(C=C(C=C1O)OC)O
• SMILES (Isomeric): CCC=CCCC=CCC(=O)C1=C(C=C(C=C1O)OC)O
• InChI: InChI=1S/C17H22O4/c1-3-4-5-6-7-8-9-10-14(18)17-15(19)11-13(21-2)12-16(17)20/h4-5,8-9,11-12,19-20H,3,6-7,10H2,1-2H3
• InChI Key: NPXFCOJXZCHJJO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.98
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9671	96.71%
Caco-2	+	0.5394	53.94%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9034	90.34%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8509	85.09%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7838	78.38%
BSEP inhibitior	-	0.4683	46.83%
P-glycoprotein inhibitior	-	0.7128	71.28%
P-glycoprotein substrate	-	0.9321	93.21%
CYP3A4 substrate	-	0.5961	59.61%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8099	80.99%
CYP3A4 inhibition	+	0.7015	70.15%
CYP2C9 inhibition	-	0.6033	60.33%
CYP2C19 inhibition	+	0.7428	74.28%
CYP2D6 inhibition	-	0.7153	71.53%
CYP1A2 inhibition	+	0.6716	67.16%
CYP2C8 inhibition	-	0.6976	69.76%
CYP inhibitory promiscuity	+	0.6711	67.11%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7778	77.78%
Carcinogenicity (trinary)	Non-required	0.7772	77.72%
Eye corrosion	-	0.9621	96.21%
Eye irritation	-	0.7325	73.25%
Skin irritation	-	0.7405	74.05%
Skin corrosion	-	0.9474	94.74%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6481	64.81%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	+	0.4895	48.95%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6791	67.91%
Acute Oral Toxicity (c)	III	0.5947	59.47%
Estrogen receptor binding	+	0.8716	87.16%
Androgen receptor binding	+	0.5303	53.03%
Thyroid receptor binding	+	0.6495	64.95%
Glucocorticoid receptor binding	+	0.9101	91.01%
Aromatase binding	+	0.7248	72.48%
PPAR gamma	+	0.9260	92.60%
Honey bee toxicity	-	0.9450	94.50%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9724	97.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.17%	99.17%
CHEMBL4208	P20618	Proteasome component C5	88.82%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.56%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.10%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.41%	91.07%
CHEMBL2581	P07339	Cathepsin D	82.80%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.09%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.02%	94.45%

Plants that contains it

• Syzygium levinei

Cross-Links

• PubChem: 163016528
• LOTUS: LTS0169209
• wikiData: Q105183536