3-Undecylresorcinol

Details

• Internal ID: 94961a0f-845c-4c07-9784-5e86b83b483d
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 3-undecoxyphenol
• SMILES (Canonical): CCCCCCCCCCCOC1=CC=CC(=C1)O
• SMILES (Isomeric): CCCCCCCCCCCOC1=CC=CC(=C1)O
• InChI: InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-14-19-17-13-11-12-16(18)15-17/h11-13,15,18H,2-10,14H2,1H3
• InChI Key: NLMBOMZCRKYRNI-UHFFFAOYSA-N
• Popularity: 1 reference 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): 29.50 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.30
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

• SCHEMBL22207445

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8789	87.89%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7352	73.52%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9127	91.27%
OATP1B3 inhibitior	+	0.9181	91.81%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5056	50.56%
P-glycoprotein inhibitior	-	0.8624	86.24%
P-glycoprotein substrate	-	0.7421	74.21%
CYP3A4 substrate	-	0.5178	51.78%
CYP2C9 substrate	-	0.5890	58.90%
CYP2D6 substrate	+	0.4683	46.83%
CYP3A4 inhibition	-	0.7236	72.36%
CYP2C9 inhibition	-	0.8734	87.34%
CYP2C19 inhibition	+	0.7093	70.93%
CYP2D6 inhibition	-	0.8832	88.32%
CYP1A2 inhibition	+	0.8152	81.52%
CYP2C8 inhibition	+	0.7804	78.04%
CYP inhibitory promiscuity	-	0.6753	67.53%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6532	65.32%
Eye corrosion	-	0.7143	71.43%
Eye irritation	+	0.8688	86.88%
Skin irritation	-	0.5122	51.22%
Skin corrosion	-	0.9414	94.14%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8113	81.13%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5548	55.48%
skin sensitisation	+	0.6486	64.86%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.7618	76.18%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.6177	61.77%
Acute Oral Toxicity (c)	III	0.7818	78.18%
Estrogen receptor binding	+	0.8894	88.94%
Androgen receptor binding	+	0.5356	53.56%
Thyroid receptor binding	+	0.8111	81.11%
Glucocorticoid receptor binding	-	0.6360	63.60%
Aromatase binding	-	0.5768	57.68%
PPAR gamma	+	0.8977	89.77%
Honey bee toxicity	-	0.9834	98.34%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7566	75.66%
Fish aquatic toxicity	+	0.9428	94.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	97.62%	92.08%
CHEMBL2581	P07339	Cathepsin D	97.26%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.01%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.95%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.91%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.65%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	87.60%	91.49%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.50%	94.62%
CHEMBL1907	P15144	Aminopeptidase N	86.72%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.23%	93.56%
CHEMBL240	Q12809	HERG	86.00%	89.76%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.77%	92.68%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	83.94%	100.00%
CHEMBL2535	P11166	Glucose transporter	82.67%	98.75%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.58%	80.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.53%	95.56%
CHEMBL242	Q92731	Estrogen receptor beta	80.66%	98.35%

Plants that contains it

• Aegiceras corniculatum

Cross-Links

• PubChem: 44559529
• LOTUS: LTS0233643
• wikiData: Q105181428