5-Heptadeca-9,11,16-trienylbenzene-1,3-diol

Details

• Internal ID: c1676cc9-7e67-4405-842b-dd0b6b695a7a
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-heptadeca-9,11,16-trienylbenzene-1,3-diol
• InChI: InChI=1S/C23H34O2/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/h2,6-9,18-20,24-25H,1,3-5,10-17H2
• InChI Key: CRWZHBSCOWOZJQ-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: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9690	96.90%
Caco-2	-	0.6802	68.02%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6393	63.93%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8416	84.16%
OATP1B3 inhibitior	+	0.9592	95.92%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8588	85.88%
BSEP inhibitior	+	0.5832	58.32%
P-glycoprotein inhibitior	+	0.6182	61.82%
P-glycoprotein substrate	-	0.8850	88.50%
CYP3A4 substrate	-	0.5379	53.79%
CYP2C9 substrate	+	0.5716	57.16%
CYP2D6 substrate	+	0.3705	37.05%
CYP3A4 inhibition	+	0.7958	79.58%
CYP2C9 inhibition	-	0.5934	59.34%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8682	86.82%
CYP1A2 inhibition	-	0.5441	54.41%
CYP2C8 inhibition	+	0.5474	54.74%
CYP inhibitory promiscuity	+	0.6657	66.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7039	70.39%
Carcinogenicity (trinary)	Non-required	0.6806	68.06%
Eye corrosion	+	0.5370	53.70%
Eye irritation	-	0.4801	48.01%
Skin irritation	+	0.5982	59.82%
Skin corrosion	-	0.7299	72.99%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9260	92.60%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.7629	76.29%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.6327	63.27%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6243	62.43%
Acute Oral Toxicity (c)	III	0.7409	74.09%
Estrogen receptor binding	+	0.8715	87.15%
Androgen receptor binding	+	0.6118	61.18%
Thyroid receptor binding	+	0.6113	61.13%
Glucocorticoid receptor binding	+	0.6103	61.03%
Aromatase binding	+	0.6453	64.53%
PPAR gamma	+	0.7589	75.89%
Honey bee toxicity	-	0.8888	88.88%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6737	67.37%
Fish aquatic toxicity	+	0.9475	94.75%

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	96.42%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.59%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.72%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	85.67%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.41%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	83.77%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.00%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.73%	91.71%
CHEMBL233	P35372	Mu opioid receptor	80.47%	97.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73065015
• LOTUS: LTS0207287
• wikiData: Q103817987