Mjuwoxcvayziaj-uhfffaoysa-

Details

• Internal ID: f0eef67b-05d0-4ecc-9997-7181e5931ce8
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 9-(3,4-dihydroxyphenyl)nonanoic acid
• SMILES (Canonical): C1=CC(=C(C=C1CCCCCCCCC(=O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1CCCCCCCCC(=O)O)O)O
• InChI: InChI=1S/C15H22O4/c16-13-10-9-12(11-14(13)17)7-5-3-1-2-4-6-8-15(18)19/h9-11,16-17H,1-8H2,(H,18,19)
• InChI Key: MJUWOXCVAYZIAJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.46
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

• InChI=1/C15H22O4/c16-13-10-9-12(11-14(13)17)7-5-3-1-2-4-6-8-15(18)19/h9-11,16-17H,1-8H2,(H,18,19)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9129	91.29%
Caco-2	-	0.5871	58.71%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.9207	92.07%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9491	94.91%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7221	72.21%
P-glycoprotein inhibitior	-	0.9177	91.77%
P-glycoprotein substrate	-	0.9451	94.51%
CYP3A4 substrate	-	0.6375	63.75%
CYP2C9 substrate	+	0.8012	80.12%
CYP2D6 substrate	-	0.8218	82.18%
CYP3A4 inhibition	-	0.9274	92.74%
CYP2C9 inhibition	-	0.9282	92.82%
CYP2C19 inhibition	-	0.8391	83.91%
CYP2D6 inhibition	-	0.9595	95.95%
CYP1A2 inhibition	-	0.9014	90.14%
CYP2C8 inhibition	-	0.7133	71.33%
CYP inhibitory promiscuity	-	0.9793	97.93%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7075	70.75%
Eye corrosion	-	0.9678	96.78%
Eye irritation	+	0.8085	80.85%
Skin irritation	+	0.5183	51.83%
Skin corrosion	-	0.8938	89.38%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4188	41.88%
Micronuclear	-	0.7041	70.41%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	+	0.6018	60.18%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8406	84.06%
Acute Oral Toxicity (c)	III	0.7527	75.27%
Estrogen receptor binding	+	0.8041	80.41%
Androgen receptor binding	+	0.6924	69.24%
Thyroid receptor binding	+	0.6170	61.70%
Glucocorticoid receptor binding	-	0.4725	47.25%
Aromatase binding	-	0.5647	56.47%
PPAR gamma	+	0.8461	84.61%
Honey bee toxicity	-	0.9535	95.35%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9444	94.44%

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	98.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.51%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.32%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.62%	96.09%
CHEMBL3194	P02766	Transthyretin	85.66%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	84.90%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.78%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.69%	95.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.22%	90.24%
CHEMBL1781	P11387	DNA topoisomerase I	82.25%	97.00%
CHEMBL2216739	Q92523	Carnitine O-palmitoyltransferase 1, muscle isoform	82.03%	88.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.62%	96.95%
CHEMBL1255126	O15151	Protein Mdm4	81.41%	90.20%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.02%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.91%	95.56%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.31%	96.25%

Plants that contains it

• Myristica maingayi

Cross-Links

• PubChem: 10355568
• LOTUS: LTS0237362
• wikiData: Q105165677