5-Undecylbenzene-1,3-diol

Details

• Internal ID: db32a555-7a6e-4fb3-a75a-6bf388dfc32f
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-undecylbenzene-1,3-diol
• SMILES (Canonical): CCCCCCCCCCCC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CCCCCCCCCCCC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-15-12-16(18)14-17(19)13-15/h12-14,18-19H,2-11H2,1H3
• InChI Key: SXRLJXDYAKBNRZ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₂
• Molecular Weight: 264.40 g/mol
• Exact Mass: 264.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.17
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

• 34155-91-4
• 5-Undecyl-1,3-benzenediol
• 5-undecylresorcinol
• 1,3-Benzenediol, 5-undecyl-
• 5-Undecylresorcin
• Compound NP-014641
• SCHEMBL2464812
• DTXSID70442190
• LMPK15030010
• AKOS040735049

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.8867	88.67%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6346	63.46%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.8479	84.79%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6641	66.41%
P-glycoprotein inhibitior	-	0.9070	90.70%
P-glycoprotein substrate	-	0.7836	78.36%
CYP3A4 substrate	-	0.6278	62.78%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	+	0.4159	41.59%
CYP3A4 inhibition	+	0.7992	79.92%
CYP2C9 inhibition	-	0.5864	58.64%
CYP2C19 inhibition	-	0.5321	53.21%
CYP2D6 inhibition	-	0.7449	74.49%
CYP1A2 inhibition	+	0.6790	67.90%
CYP2C8 inhibition	+	0.4821	48.21%
CYP inhibitory promiscuity	+	0.6662	66.62%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7311	73.11%
Carcinogenicity (trinary)	Non-required	0.6732	67.32%
Eye corrosion	+	0.6161	61.61%
Eye irritation	+	0.9085	90.85%
Skin irritation	+	0.7610	76.10%
Skin corrosion	+	0.7752	77.52%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8213	82.13%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5183	51.83%
skin sensitisation	+	0.7692	76.92%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.5982	59.82%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.5630	56.30%
Acute Oral Toxicity (c)	III	0.8120	81.20%
Estrogen receptor binding	+	0.7254	72.54%
Androgen receptor binding	+	0.5978	59.78%
Thyroid receptor binding	+	0.7531	75.31%
Glucocorticoid receptor binding	-	0.5339	53.39%
Aromatase binding	-	0.6295	62.95%
PPAR gamma	+	0.9150	91.50%
Honey bee toxicity	-	0.9939	99.39%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.8300	83.00%
Fish aquatic toxicity	+	0.9747	97.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.18%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.74%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.40%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.59%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.16%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.82%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.55%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.32%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.36%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.90%	92.86%
CHEMBL240	Q12809	HERG	81.98%	89.76%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.91%	96.95%

Plants that contains it

• Aegiceras corniculatum
• Myrsine laetevirens
• Persoonia elliptica

Cross-Links

• PubChem: 10587720
• LOTUS: LTS0121032
• wikiData: Q82259329