3-Pentadecenylcatechol

Details

• Internal ID: 0ec42e69-0d7d-44f1-b76c-77e2283d13f3
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 3-pentadec-1-enylbenzene-1,2-diol
• InChI: InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h14-18,22-23H,2-13H2,1H3
• InChI Key: YDRRDNAXASGMGR-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₂
• Molecular Weight: 318.50 g/mol
• Exact Mass: 318.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.60
• Atomic LogP (AlogP): 6.81
• 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	+	0.9957	99.57%
Caco-2	+	0.6973	69.73%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7048	70.48%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.7963	79.63%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7289	72.89%
P-glycoprotein inhibitior	-	0.7781	77.81%
P-glycoprotein substrate	-	0.7933	79.33%
CYP3A4 substrate	-	0.5836	58.36%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.7034	70.34%
CYP3A4 inhibition	-	0.7350	73.50%
CYP2C9 inhibition	-	0.7357	73.57%
CYP2C19 inhibition	-	0.5908	59.08%
CYP2D6 inhibition	-	0.8188	81.88%
CYP1A2 inhibition	+	0.6414	64.14%
CYP2C8 inhibition	-	0.6350	63.50%
CYP inhibitory promiscuity	+	0.5514	55.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5917	59.17%
Eye corrosion	+	0.4492	44.92%
Eye irritation	+	0.7695	76.95%
Skin irritation	+	0.6584	65.84%
Skin corrosion	+	0.5707	57.07%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8294	82.94%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5540	55.40%
skin sensitisation	+	0.9259	92.59%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5608	56.08%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.8351	83.51%
Acute Oral Toxicity (c)	III	0.8598	85.98%
Estrogen receptor binding	+	0.8461	84.61%
Androgen receptor binding	-	0.5651	56.51%
Thyroid receptor binding	+	0.8452	84.52%
Glucocorticoid receptor binding	-	0.5123	51.23%
Aromatase binding	+	0.5391	53.91%
PPAR gamma	+	0.9206	92.06%
Honey bee toxicity	-	0.9934	99.34%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.8050	80.50%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	97.76%	89.63%
CHEMBL2581	P07339	Cathepsin D	97.71%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.46%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.03%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.11%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.27%	93.99%
CHEMBL1951	P21397	Monoamine oxidase A	92.75%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	89.80%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.72%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.99%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.95%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.87%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.06%	96.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	85.07%	98.11%
CHEMBL1781	P11387	DNA topoisomerase I	83.59%	97.00%
CHEMBL1907	P15144	Aminopeptidase N	83.16%	93.31%
CHEMBL3959	P16083	Quinone reductase 2	81.82%	89.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.12%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	80.49%	90.17%

Plants that contains it

• Gluta usitata

Cross-Links

• PubChem: 70388505
• LOTUS: LTS0041962
• wikiData: Q105347001