Bulbiferate B

Details

• Internal ID: 913932af-4d70-4a69-b87b-cc6006fc8c4f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: undecyl 3-acetamido-4-hydroxybenzoate
• InChI: InChI=1S/C20H31NO4/c1-3-4-5-6-7-8-9-10-11-14-25-20(24)17-12-13-19(23)18(15-17)21-16(2)22/h12-13,15,23H,3-11,14H2,1-2H3,(H,21,22)
• InChI Key: DJVLQIDEOXWOAB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₁NO₄
• Molecular Weight: 349.50 g/mol
• Exact Mass: 349.22530847 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.04
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

• CHEMBL4576144

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9234	92.34%
Caco-2	-	0.6332	63.32%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8836	88.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9136	91.36%
OATP1B3 inhibitior	+	0.9103	91.03%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5878	58.78%
P-glycoprotein inhibitior	-	0.6912	69.12%
P-glycoprotein substrate	-	0.6709	67.09%
CYP3A4 substrate	-	0.5059	50.59%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.8327	83.27%
CYP3A4 inhibition	-	0.6524	65.24%
CYP2C9 inhibition	-	0.7950	79.50%
CYP2C19 inhibition	+	0.6128	61.28%
CYP2D6 inhibition	-	0.8687	86.87%
CYP1A2 inhibition	-	0.6958	69.58%
CYP2C8 inhibition	+	0.5920	59.20%
CYP inhibitory promiscuity	-	0.8857	88.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8123	81.23%
Carcinogenicity (trinary)	Non-required	0.7255	72.55%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.7343	73.43%
Skin irritation	-	0.8730	87.30%
Skin corrosion	-	0.9759	97.59%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5638	56.38%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.8268	82.68%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6530	65.30%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6716	67.16%
Acute Oral Toxicity (c)	III	0.7804	78.04%
Estrogen receptor binding	+	0.6380	63.80%
Androgen receptor binding	+	0.7804	78.04%
Thyroid receptor binding	+	0.5828	58.28%
Glucocorticoid receptor binding	-	0.5103	51.03%
Aromatase binding	+	0.5924	59.24%
PPAR gamma	+	0.6546	65.46%
Honey bee toxicity	-	0.9866	98.66%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6796	67.96%
Fish aquatic toxicity	+	0.9948	99.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.76%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.52%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.85%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.78%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.54%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.96%	89.34%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.06%	92.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.28%	97.21%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.32%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.51%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.37%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.47%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	83.70%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.76%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.62%	96.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.18%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720971
• LOTUS: LTS0257171
• wikiData: Q103818452