2-Heptadeca-10,13-dienylbenzene-1,4-diol

Details

• Internal ID: 1e91c080-238b-41c5-bc81-e52a2146cb99
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 2-heptadeca-10,13-dienylbenzene-1,4-diol
• SMILES (Canonical): CCCC=CCC=CCCCCCCCCCC1=C(C=CC(=C1)O)O
• SMILES (Isomeric): CCCC=CCC=CCCCCCCCCCC1=C(C=CC(=C1)O)O
• InChI: InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(24)18-19-23(21)25/h4-5,7-8,18-20,24-25H,2-3,6,9-17H2,1H3
• InChI Key: ZFBPWHPPYONXTQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₂
• Molecular Weight: 344.50 g/mol
• Exact Mass: 344.271530387 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 7.06
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	-	0.5685	56.85%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8198	81.98%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.7618	76.18%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6622	66.22%
P-glycoprotein inhibitior	-	0.5591	55.91%
P-glycoprotein substrate	-	0.8060	80.60%
CYP3A4 substrate	-	0.5430	54.30%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	+	0.3567	35.67%
CYP3A4 inhibition	+	0.5084	50.84%
CYP2C9 inhibition	+	0.5484	54.84%
CYP2C19 inhibition	+	0.6228	62.28%
CYP2D6 inhibition	-	0.7853	78.53%
CYP1A2 inhibition	+	0.7725	77.25%
CYP2C8 inhibition	+	0.6303	63.03%
CYP inhibitory promiscuity	+	0.7640	76.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6611	66.11%
Carcinogenicity (trinary)	Non-required	0.6001	60.01%
Eye corrosion	+	0.6213	62.13%
Eye irritation	+	0.6092	60.92%
Skin irritation	+	0.5200	52.00%
Skin corrosion	+	0.5296	52.96%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8353	83.53%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5891	58.91%
skin sensitisation	+	0.8895	88.95%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5098	50.98%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.8039	80.39%
Acute Oral Toxicity (c)	III	0.7528	75.28%
Estrogen receptor binding	+	0.8077	80.77%
Androgen receptor binding	+	0.7304	73.04%
Thyroid receptor binding	+	0.6113	61.13%
Glucocorticoid receptor binding	-	0.6653	66.53%
Aromatase binding	-	0.5104	51.04%
PPAR gamma	+	0.6348	63.48%
Honey bee toxicity	-	0.9769	97.69%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6937	69.37%
Fish aquatic toxicity	+	0.9936	99.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.35%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.10%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	95.79%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.35%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.10%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.00%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.53%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.15%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	86.53%	94.73%
CHEMBL1781	P11387	DNA topoisomerase I	86.29%	97.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.58%	89.62%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.01%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.84%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.79%	96.95%

Plants that contains it

• Toxicodendron succedaneum

Cross-Links

• PubChem: 162847465
• LOTUS: LTS0047897
• wikiData: Q105373976