5-Undeca-2,5,8-trienylbenzene-1,3-diol

Details

• Internal ID: 97943bb9-6c9e-491c-a8d4-86a86a1871bd
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-undeca-2,5,8-trienylbenzene-1,3-diol
• SMILES (Canonical): CCC=CCC=CCC=CCC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CCC=CCC=CCC=CCC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C17H22O2/c1-2-3-4-5-6-7-8-9-10-11-15-12-16(18)14-17(19)13-15/h3-4,6-7,9-10,12-14,18-19H,2,5,8,11H2,1H3
• InChI Key: RQTVSRPYMFWJLM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.50
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	+	0.8098	80.98%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6750	67.50%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.7141	71.41%
OATP1B3 inhibitior	+	0.9362	93.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9588	95.88%
BSEP inhibitior	-	0.5557	55.57%
P-glycoprotein inhibitior	-	0.7871	78.71%
P-glycoprotein substrate	-	0.9106	91.06%
CYP3A4 substrate	-	0.6969	69.69%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	+	0.3567	35.67%
CYP3A4 inhibition	+	0.8103	81.03%
CYP2C9 inhibition	+	0.6274	62.74%
CYP2C19 inhibition	+	0.6585	65.85%
CYP2D6 inhibition	-	0.8240	82.40%
CYP1A2 inhibition	+	0.7438	74.38%
CYP2C8 inhibition	-	0.6813	68.13%
CYP inhibitory promiscuity	+	0.8594	85.94%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6153	61.53%
Carcinogenicity (trinary)	Non-required	0.4568	45.68%
Eye corrosion	-	0.5688	56.88%
Eye irritation	+	0.8610	86.10%
Skin irritation	+	0.6736	67.36%
Skin corrosion	+	0.7226	72.26%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7696	76.96%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.5344	53.44%
skin sensitisation	+	0.9083	90.83%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5490	54.90%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7344	73.44%
Acute Oral Toxicity (c)	III	0.8399	83.99%
Estrogen receptor binding	+	0.8998	89.98%
Androgen receptor binding	-	0.7791	77.91%
Thyroid receptor binding	+	0.6659	66.59%
Glucocorticoid receptor binding	+	0.7092	70.92%
Aromatase binding	+	0.6456	64.56%
PPAR gamma	+	0.9019	90.19%
Honey bee toxicity	-	0.9802	98.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9302	93.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.00%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.64%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.77%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.94%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.19%	91.11%
CHEMBL4208	P20618	Proteasome component C5	82.15%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85995285
• LOTUS: LTS0022925
• wikiData: Q105243599