Benzastatin B

Details

• Internal ID: 512e74b6-c5b1-42f2-95bb-c33676548f3a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzamide
• InChI: InChI=1S/C18H26N2O/c1-12(2)14(4)7-5-13(3)6-8-15-11-16(18(20)21)9-10-17(15)19/h6,9-11H,5,7-8,19H2,1-4H3,(H2,20,21)/b13-6+
• InChI Key: AMVJJFBYMZKZRU-AWNIVKPZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆N₂O
• Molecular Weight: 286.40 g/mol
• Exact Mass: 286.204513457 g/mol
• Topological Polar Surface Area (TPSA): 69.10 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 4-amino-3-[(2E)-3,6,7-trimethylocta-2,6-dienyl]benzamide
• 4-amino-3-((2E)-3,6,7-trimethylocta-2,6-dienyl)benzamide
• RefChem:117173
• 173429-76-0
• CHEBI:203458

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.7613	76.13%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4159	41.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9185	91.85%
OATP1B3 inhibitior	+	0.9288	92.88%
MATE1 inhibitior	-	0.9218	92.18%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7230	72.30%
P-glycoprotein inhibitior	-	0.6918	69.18%
P-glycoprotein substrate	-	0.7049	70.49%
CYP3A4 substrate	-	0.5828	58.28%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.7640	76.40%
CYP3A4 inhibition	+	0.7522	75.22%
CYP2C9 inhibition	-	0.5698	56.98%
CYP2C19 inhibition	-	0.5860	58.60%
CYP2D6 inhibition	-	0.7755	77.55%
CYP1A2 inhibition	-	0.5942	59.42%
CYP2C8 inhibition	-	0.7234	72.34%
CYP inhibitory promiscuity	+	0.7347	73.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5703	57.03%
Eye corrosion	-	0.9561	95.61%
Eye irritation	-	0.7930	79.30%
Skin irritation	-	0.8267	82.67%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7506	75.06%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7666	76.66%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7008	70.08%
Acute Oral Toxicity (c)	III	0.5986	59.86%
Estrogen receptor binding	+	0.6633	66.33%
Androgen receptor binding	+	0.7020	70.20%
Thyroid receptor binding	+	0.6740	67.40%
Glucocorticoid receptor binding	+	0.5829	58.29%
Aromatase binding	-	0.5354	53.54%
PPAR gamma	+	0.8079	80.79%
Honey bee toxicity	-	0.9312	93.12%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.7252	72.52%
Fish aquatic toxicity	+	0.9968	99.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.01%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.80%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.87%	96.09%
CHEMBL4208	P20618	Proteasome component C5	89.82%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.08%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.31%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.06%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.02%	90.24%
CHEMBL3959	P16083	Quinone reductase 2	83.38%	89.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.28%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.12%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10039652
• LOTUS: LTS0253494
• wikiData: Q77377863