3-n-Heptadecatrienylcatechol

Details

• Internal ID: 59dc6c5a-0b43-48d5-807c-f1cb541ae6ca
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 3-heptadeca-1,3,5-trienylbenzene-1,2-diol
• InChI: InChI=1S/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h12-20,24-25H,2-11H2,1H3
• InChI Key: IWEVPCDKFSYBSS-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₂
• Molecular Weight: 342.50 g/mol
• Exact Mass: 342.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 7.14
• 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	-	0.5368	53.68%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7048	70.48%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8119	81.19%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6480	64.80%
P-glycoprotein inhibitior	-	0.6061	60.61%
P-glycoprotein substrate	-	0.7501	75.01%
CYP3A4 substrate	-	0.5455	54.55%
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	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.5514	55.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5917	59.17%
Eye corrosion	+	0.4492	44.92%
Eye irritation	+	0.6189	61.89%
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	+	0.7410	74.10%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	+	0.9259	92.59%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5608	56.08%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6768	67.68%
Acute Oral Toxicity (c)	III	0.8598	85.98%
Estrogen receptor binding	+	0.9035	90.35%
Androgen receptor binding	+	0.5788	57.88%
Thyroid receptor binding	+	0.7199	71.99%
Glucocorticoid receptor binding	+	0.6390	63.90%
Aromatase binding	+	0.7850	78.50%
PPAR gamma	+	0.8829	88.29%
Honey bee toxicity	-	0.9895	98.95%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.8166	81.66%
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
CHEMBL2581	P07339	Cathepsin D	97.59%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.50%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	95.99%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.68%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.18%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.66%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.97%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.94%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.71%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.49%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.50%	93.99%
CHEMBL1907	P15144	Aminopeptidase N	84.81%	93.31%
CHEMBL1951	P21397	Monoamine oxidase A	83.83%	91.49%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	82.21%	98.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.87%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	80.79%	90.17%

Plants that contains it

• Gluta usitata

Cross-Links

• PubChem: 187104
• LOTUS: LTS0262133
• wikiData: Q105121575