3-Undecylbenzene-1,2-diol

Details

• Internal ID: 397d17eb-5136-4ff7-ab04-b2462dedaaeb
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 3-undecylbenzene-1,2-diol
• InChI: InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(18)17(15)19/h11,13-14,18-19H,2-10,12H2,1H3
• InChI Key: LSOWJXYTQNMRAE-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₂
• Molecular Weight: 264.40 g/mol
• Exact Mass: 264.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.17
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

• 21704-31-4
• 6-undecylcatechol
• SCHEMBL6471772
• DTXSID30551176

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.8182	81.82%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8680	86.80%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9287	92.87%
OATP1B3 inhibitior	+	0.9316	93.16%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8500	85.00%
P-glycoprotein inhibitior	-	0.9265	92.65%
P-glycoprotein substrate	-	0.6846	68.46%
CYP3A4 substrate	-	0.5923	59.23%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	+	0.3709	37.09%
CYP3A4 inhibition	-	0.7130	71.30%
CYP2C9 inhibition	-	0.6907	69.07%
CYP2C19 inhibition	-	0.6090	60.90%
CYP2D6 inhibition	-	0.8419	84.19%
CYP1A2 inhibition	+	0.5699	56.99%
CYP2C8 inhibition	+	0.4590	45.90%
CYP inhibitory promiscuity	-	0.6257	62.57%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.5909	59.09%
Eye corrosion	-	0.5584	55.84%
Eye irritation	+	0.8650	86.50%
Skin irritation	+	0.6291	62.91%
Skin corrosion	+	0.7362	73.62%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6847	68.47%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5325	53.25%
skin sensitisation	+	0.8494	84.94%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.6579	65.79%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7539	75.39%
Acute Oral Toxicity (c)	III	0.8342	83.42%
Estrogen receptor binding	+	0.7945	79.45%
Androgen receptor binding	-	0.5528	55.28%
Thyroid receptor binding	+	0.7646	76.46%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6806	68.06%
PPAR gamma	+	0.8817	88.17%
Honey bee toxicity	-	0.9948	99.48%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7783	77.83%
Fish aquatic toxicity	+	0.9931	99.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.78%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.10%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	96.15%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.24%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	91.55%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.08%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.57%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.40%	86.33%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.63%	96.25%
CHEMBL1907	P15144	Aminopeptidase N	87.18%	93.31%
CHEMBL2996	Q05655	Protein kinase C delta	86.86%	97.79%
CHEMBL1951	P21397	Monoamine oxidase A	85.91%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.99%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.86%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.89%	92.86%

Plants that contains it

• Schistochila appendiculata

Cross-Links

• PubChem: 13848092
• LOTUS: LTS0035323
• wikiData: Q82430699