2-Heptadeca-10,13,15-trienylbenzene-1,4-diol

Details

• Internal ID: 59f8abde-ab11-4a0e-9aae-5028a5a5d38d
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 2-heptadeca-10,13,15-trienylbenzene-1,4-diol
• SMILES (Canonical): CC=CC=CCC=CCCCCCCCCCC1=C(C=CC(=C1)O)O
• SMILES (Isomeric): CC=CC=CCC=CCCCCCCCCCC1=C(C=CC(=C1)O)O
• InChI: InChI=1S/C23H34O2/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/h2-5,7-8,18-20,24-25H,6,9-17H2,1H3
• InChI Key: OILIDQCJCUQAGV-UHFFFAOYSA-N
• Popularity: 0 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: 8.20
• Atomic LogP (AlogP): 6.84
• 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	+	0.9948	99.48%
Caco-2	-	0.5696	56.96%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.9019	90.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7451	74.51%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6000	60.00%
P-glycoprotein inhibitior	-	0.5271	52.71%
P-glycoprotein substrate	-	0.7811	78.11%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.6697	66.97%
CYP3A4 inhibition	-	0.6169	61.69%
CYP2C9 inhibition	+	0.5853	58.53%
CYP2C19 inhibition	+	0.6037	60.37%
CYP2D6 inhibition	-	0.8731	87.31%
CYP1A2 inhibition	+	0.6339	63.39%
CYP2C8 inhibition	+	0.5660	56.60%
CYP inhibitory promiscuity	+	0.6956	69.56%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6539	65.39%
Carcinogenicity (trinary)	Non-required	0.6246	62.46%
Eye corrosion	+	0.6579	65.79%
Eye irritation	-	0.4878	48.78%
Skin irritation	+	0.5546	55.46%
Skin corrosion	-	0.5537	55.37%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8952	89.52%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6141	61.41%
skin sensitisation	+	0.8935	89.35%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7851	78.51%
Acute Oral Toxicity (c)	III	0.7599	75.99%
Estrogen receptor binding	+	0.8149	81.49%
Androgen receptor binding	+	0.8890	88.90%
Thyroid receptor binding	+	0.6311	63.11%
Glucocorticoid receptor binding	-	0.6055	60.55%
Aromatase binding	+	0.5855	58.55%
PPAR gamma	+	0.5851	58.51%
Honey bee toxicity	-	0.9616	96.16%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6737	67.37%
Fish aquatic toxicity	+	0.9764	97.64%

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	98.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.23%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	94.23%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.37%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.39%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.66%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.42%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.97%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.82%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.62%	95.56%
CHEMBL3194	P02766	Transthyretin	82.31%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.19%	91.71%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.12%	91.79%
CHEMBL4208	P20618	Proteasome component C5	80.74%	90.00%

Plants that contains it

• Toxicodendron succedaneum

Cross-Links

• PubChem: 73074463
• LOTUS: LTS0098401
• wikiData: Q105192557