5-[(Z)-tridec-4-enyl]benzene-1,3-diol

Details

• Internal ID: 98bdc765-6f38-4a7f-b042-472ceb280d48
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-[(Z)-tridec-4-enyl]benzene-1,3-diol
• SMILES (Canonical): CCCCCCCCC=CCCCC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CCCCCCCC/C=C\CCCC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h9-10,14-16,20-21H,2-8,11-13H2,1H3/b10-9-
• InChI Key: VWNLWIMAWQKPOV-KTKRTIGZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₂
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.224580195 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 5.73
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.8176	81.76%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5227	52.27%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	-	0.3235	32.35%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8838	88.38%
BSEP inhibitior	+	0.6531	65.31%
P-glycoprotein inhibitior	-	0.8163	81.63%
P-glycoprotein substrate	-	0.8276	82.76%
CYP3A4 substrate	-	0.5789	57.89%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	+	0.3567	35.67%
CYP3A4 inhibition	+	0.8505	85.05%
CYP2C9 inhibition	-	0.5926	59.26%
CYP2C19 inhibition	+	0.5358	53.58%
CYP2D6 inhibition	-	0.7401	74.01%
CYP1A2 inhibition	+	0.7543	75.43%
CYP2C8 inhibition	+	0.5930	59.30%
CYP inhibitory promiscuity	+	0.8169	81.69%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7411	74.11%
Carcinogenicity (trinary)	Non-required	0.6401	64.01%
Eye corrosion	+	0.4493	44.93%
Eye irritation	+	0.8334	83.34%
Skin irritation	+	0.7645	76.45%
Skin corrosion	+	0.6007	60.07%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8515	85.15%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6589	65.89%
skin sensitisation	+	0.8229	82.29%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5491	54.91%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.6925	69.25%
Acute Oral Toxicity (c)	III	0.7916	79.16%
Estrogen receptor binding	+	0.7042	70.42%
Androgen receptor binding	+	0.6247	62.47%
Thyroid receptor binding	+	0.7031	70.31%
Glucocorticoid receptor binding	-	0.4871	48.71%
Aromatase binding	+	0.5313	53.13%
PPAR gamma	+	0.9333	93.33%
Honey bee toxicity	-	0.9883	98.83%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.8737	87.37%
Fish aquatic toxicity	+	0.9895	98.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	97.32%	92.08%
CHEMBL2581	P07339	Cathepsin D	97.30%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.26%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.55%	91.11%
CHEMBL240	Q12809	HERG	92.36%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.20%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.83%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.58%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.00%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.40%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.31%	100.00%
CHEMBL1781	P11387	DNA topoisomerase I	83.71%	97.00%
CHEMBL230	P35354	Cyclooxygenase-2	81.67%	89.63%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.99%	92.86%
CHEMBL236	P41143	Delta opioid receptor	80.87%	99.35%

Plants that contains it

• Lithraea molleoides

Cross-Links

• PubChem: 11130048
• LOTUS: LTS0109750
• wikiData: Q105298185