5-(Heptadec-10-en-1-yl)benzene-1,3-diol

Details

• Internal ID: f7cc0890-5618-4614-a088-0de0a0d3670c
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-heptadec-10-enylbenzene-1,3-diol
• SMILES (Canonical): CCCCCCC=CCCCCCCCCCC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CCCCCCC=CCCCCCCCCCC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h7-8,18-20,24-25H,2-6,9-17H2,1H3
• InChI Key: VBBLHZOJAWSCSP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₈O₂
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.287180451 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 9.20
• Atomic LogP (AlogP): 7.29
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 15

Synonyms

• DTXSID10789016
• 5-(Heptadec-10-en-1-yl)benzene-1,3-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.5393	53.93%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5227	52.27%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.7039	70.39%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8838	88.38%
BSEP inhibitior	+	0.5840	58.40%
P-glycoprotein inhibitior	-	0.6228	62.28%
P-glycoprotein substrate	-	0.8264	82.64%
CYP3A4 substrate	-	0.5700	57.00%
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	+	0.5703	57.03%
CYP inhibitory promiscuity	+	0.8169	81.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7411	74.11%
Carcinogenicity (trinary)	Non-required	0.6401	64.01%
Eye corrosion	+	0.4493	44.93%
Eye irritation	+	0.8174	81.74%
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	+	0.8503	85.03%
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	-	0.7027	70.27%
Acute Oral Toxicity (c)	III	0.7916	79.16%
Estrogen receptor binding	+	0.7734	77.34%
Androgen receptor binding	+	0.6378	63.78%
Thyroid receptor binding	+	0.6134	61.34%
Glucocorticoid receptor binding	-	0.5914	59.14%
Aromatase binding	-	0.5849	58.49%
PPAR gamma	+	0.7885	78.85%
Honey bee toxicity	-	0.9886	98.86%
Biodegradation	+	0.5750	57.50%
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	97.81%	92.08%
CHEMBL2581	P07339	Cathepsin D	97.48%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.90%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.98%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.43%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.15%	97.29%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.58%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	86.36%	89.63%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.90%	100.00%
CHEMBL240	Q12809	HERG	85.02%	89.76%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.97%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.88%	92.86%
CHEMBL1781	P11387	DNA topoisomerase I	83.71%	97.00%
CHEMBL242	Q92731	Estrogen receptor beta	80.45%	98.35%

Plants that contains it

• Ginkgo biloba

Cross-Links

• PubChem: 71365614
• LOTUS: LTS0023053
• wikiData: Q82756108