3-(12-Phenyldodecyl)catechol

Details

• Internal ID: 482a27a2-b419-430a-9c19-eef079e78677
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 3-(12-phenyldodecyl)benzene-1,2-diol
• SMILES (Canonical): C1=CC=C(C=C1)CCCCCCCCCCCCC2=C(C(=CC=C2)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCCCCCCCCCCCC2=C(C(=CC=C2)O)O
• InChI: InChI=1S/C24H34O2/c25-23-20-14-19-22(24(23)26)18-13-8-6-4-2-1-3-5-7-10-15-21-16-11-9-12-17-21/h9,11-12,14,16-17,19-20,25-26H,1-8,10,13,15,18H2
• InChI Key: JVTJXLKMWGQUTD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₂
• Molecular Weight: 354.50 g/mol
• Exact Mass: 354.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 6.78
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9745	97.45%
Caco-2	-	0.6383	63.83%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.9113	91.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9127	91.27%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4615	46.15%
P-glycoprotein inhibitior	+	0.6011	60.11%
P-glycoprotein substrate	-	0.7407	74.07%
CYP3A4 substrate	-	0.5658	56.58%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	+	0.4041	40.41%
CYP3A4 inhibition	-	0.8294	82.94%
CYP2C9 inhibition	+	0.6276	62.76%
CYP2C19 inhibition	+	0.6273	62.73%
CYP2D6 inhibition	-	0.8990	89.90%
CYP1A2 inhibition	-	0.5437	54.37%
CYP2C8 inhibition	+	0.5684	56.84%
CYP inhibitory promiscuity	-	0.5287	52.87%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.5549	55.49%
Eye corrosion	-	0.9049	90.49%
Eye irritation	-	0.4866	48.66%
Skin irritation	-	0.5591	55.91%
Skin corrosion	-	0.7981	79.81%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8893	88.93%
Micronuclear	-	0.7641	76.41%
Hepatotoxicity	+	0.5255	52.55%
skin sensitisation	+	0.7455	74.55%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.8428	84.28%
Acute Oral Toxicity (c)	III	0.7692	76.92%
Estrogen receptor binding	+	0.8388	83.88%
Androgen receptor binding	+	0.5312	53.12%
Thyroid receptor binding	+	0.6950	69.50%
Glucocorticoid receptor binding	-	0.5732	57.32%
Aromatase binding	+	0.6472	64.72%
PPAR gamma	+	0.7606	76.06%
Honey bee toxicity	-	0.9502	95.02%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5650	56.50%
Fish aquatic toxicity	+	0.9829	98.29%

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	97.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL5805	Q9NR97	Toll-like receptor 8	94.25%	96.25%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.71%	94.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.22%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.47%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.78%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.67%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.03%	95.56%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	85.90%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.55%	91.49%
CHEMBL3891	P07384	Calpain 1	80.66%	93.04%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.58%	92.08%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.56%	93.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.08%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	80.05%	90.20%

Plants that contains it

• Gluta usitata

Cross-Links

• PubChem: 14057486
• LOTUS: LTS0101954
• wikiData: Q105135943