CID 21117016

Details

• Internal ID: fa838c92-4625-44e0-b2db-1db7d25d7eae
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 1-(4-hydroxy-3-methoxyphenyl)decan-5-one
• SMILES (Canonical): CCCCCC(=O)CCCCC1=CC(=C(C=C1)O)OC
• SMILES (Isomeric): CCCCCC(=O)CCCCC1=CC(=C(C=C1)O)OC
• InChI: InChI=1S/C17H26O3/c1-3-4-5-9-15(18)10-7-6-8-14-11-12-16(19)17(13-14)20-2/h11-13,19H,3-10H2,1-2H3
• InChI Key: IKCUWBHTOKPRNS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.26
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8776	87.76%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8904	89.04%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.8772	87.72%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7871	78.71%
P-glycoprotein inhibitior	-	0.8145	81.45%
P-glycoprotein substrate	-	0.6522	65.22%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	+	0.3653	36.53%
CYP3A4 inhibition	-	0.8195	81.95%
CYP2C9 inhibition	-	0.8987	89.87%
CYP2C19 inhibition	-	0.6454	64.54%
CYP2D6 inhibition	-	0.8405	84.05%
CYP1A2 inhibition	+	0.5314	53.14%
CYP2C8 inhibition	+	0.9621	96.21%
CYP inhibitory promiscuity	-	0.8421	84.21%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7943	79.43%
Carcinogenicity (trinary)	Non-required	0.6791	67.91%
Eye corrosion	-	0.8733	87.33%
Eye irritation	+	0.8401	84.01%
Skin irritation	-	0.6457	64.57%
Skin corrosion	-	0.8992	89.92%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7856	78.56%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7176	71.76%
skin sensitisation	+	0.4820	48.20%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.6026	60.26%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.7562	75.62%
Acute Oral Toxicity (c)	III	0.8126	81.26%
Estrogen receptor binding	+	0.8417	84.17%
Androgen receptor binding	-	0.5529	55.29%
Thyroid receptor binding	+	0.6642	66.42%
Glucocorticoid receptor binding	+	0.5479	54.79%
Aromatase binding	-	0.5197	51.97%
PPAR gamma	+	0.6440	64.40%
Honey bee toxicity	-	0.9656	96.56%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6260	62.60%
Fish aquatic toxicity	+	0.9791	97.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	97.78%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.47%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.21%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.13%	92.08%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.25%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.97%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.02%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.51%	100.00%
CHEMBL2535	P11166	Glucose transporter	88.02%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	85.80%	90.20%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.74%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.60%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.00%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.60%	97.25%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 21117016
• NPASS: NPC239695