Isolauryl 5-hydroxyanthranilate

Details

• Internal ID: 047efde8-3f18-4b31-bdb5-a349bc99ce6e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > m-Hydroxybenzoic acid esters
• IUPAC Name: 10-methylundecyl 2-amino-5-hydroxybenzoate
• InChI: InChI=1S/C19H31NO3/c1-15(2)10-8-6-4-3-5-7-9-13-23-19(22)17-14-16(21)11-12-18(17)20/h11-12,14-15,21H,3-10,13,20H2,1-2H3
• InChI Key: VTMIHLZFVYDESV-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₁NO₃
• Molecular Weight: 321.50 g/mol
• Exact Mass: 321.23039385 g/mol
• Topological Polar Surface Area (TPSA): 72.60 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 4.91
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

• 148915-78-0
• BU-4601 C
• 10-methylundecyl 2-amino-5-hydroxybenzoate
• BU 4601 C
• SCHEMBL9497966
• DTXSID60164137

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.5075	50.75%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.9329	93.29%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9278	92.78%
OATP1B3 inhibitior	+	0.9362	93.62%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6095	60.95%
P-glycoprotein inhibitior	-	0.6867	68.67%
P-glycoprotein substrate	-	0.5270	52.70%
CYP3A4 substrate	+	0.5148	51.48%
CYP2C9 substrate	-	0.5844	58.44%
CYP2D6 substrate	-	0.8021	80.21%
CYP3A4 inhibition	-	0.5931	59.31%
CYP2C9 inhibition	-	0.7868	78.68%
CYP2C19 inhibition	-	0.6187	61.87%
CYP2D6 inhibition	-	0.7918	79.18%
CYP1A2 inhibition	+	0.7199	71.99%
CYP2C8 inhibition	-	0.6901	69.01%
CYP inhibitory promiscuity	-	0.8011	80.11%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7823	78.23%
Carcinogenicity (trinary)	Non-required	0.6407	64.07%
Eye corrosion	-	0.9898	98.98%
Eye irritation	+	0.5331	53.31%
Skin irritation	-	0.8584	85.84%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6458	64.58%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7404	74.04%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.5282	52.82%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6688	66.88%
Acute Oral Toxicity (c)	III	0.7522	75.22%
Estrogen receptor binding	+	0.5812	58.12%
Androgen receptor binding	+	0.8799	87.99%
Thyroid receptor binding	+	0.7366	73.66%
Glucocorticoid receptor binding	+	0.5951	59.51%
Aromatase binding	-	0.5136	51.36%
PPAR gamma	+	0.6747	67.47%
Honey bee toxicity	-	0.9528	95.28%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	+	0.9889	98.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.74%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.68%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.57%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	92.42%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	89.06%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.76%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.24%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.99%	93.56%
CHEMBL3891	P07384	Calpain 1	83.31%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.72%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.26%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.06%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 192423
• LOTUS: LTS0158232
• wikiData: Q75063952