Penicamide B

Details

• Internal ID: 3acfee52-1e97-42e7-9ada-d8b3e4cef26b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides
• IUPAC Name: (Z)-3-[[2-[(4-hydroxybenzoyl)amino]benzoyl]amino]prop-2-enoic acid
• InChI: InChI=1S/C17H14N2O5/c20-12-7-5-11(6-8-12)16(23)19-14-4-2-1-3-13(14)17(24)18-10-9-15(21)22/h1-10,20H,(H,18,24)(H,19,23)(H,21,22)/b10-9-
• InChI Key: KSAUXGNLQYVVHQ-KTKRTIGZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄N₂O₅
• Molecular Weight: 326.30 g/mol
• Exact Mass: 326.09027155 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.97
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7451	74.51%
Caco-2	-	0.8642	86.42%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7178	71.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8834	88.34%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9338	93.38%
BSEP inhibitior	+	0.7183	71.83%
P-glycoprotein inhibitior	-	0.9456	94.56%
P-glycoprotein substrate	-	0.7720	77.20%
CYP3A4 substrate	-	0.5941	59.41%
CYP2C9 substrate	-	0.6107	61.07%
CYP2D6 substrate	-	0.8830	88.30%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.8108	81.08%
CYP2C19 inhibition	-	0.8633	86.33%
CYP2D6 inhibition	-	0.9559	95.59%
CYP1A2 inhibition	-	0.5648	56.48%
CYP2C8 inhibition	+	0.8520	85.20%
CYP inhibitory promiscuity	-	0.6830	68.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7232	72.32%
Carcinogenicity (trinary)	Non-required	0.6093	60.93%
Eye corrosion	-	0.9939	99.39%
Eye irritation	-	0.8457	84.57%
Skin irritation	-	0.8192	81.92%
Skin corrosion	-	0.9805	98.05%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8399	83.99%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8603	86.03%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.8655	86.55%
Acute Oral Toxicity (c)	IV	0.5441	54.41%
Estrogen receptor binding	+	0.7029	70.29%
Androgen receptor binding	+	0.8777	87.77%
Thyroid receptor binding	-	0.6369	63.69%
Glucocorticoid receptor binding	+	0.7268	72.68%
Aromatase binding	+	0.6460	64.60%
PPAR gamma	+	0.6998	69.98%
Honey bee toxicity	-	0.9628	96.28%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9911	99.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.60%	95.56%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	91.20%	85.83%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	89.37%	87.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.96%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.70%	94.23%
CHEMBL2535	P11166	Glucose transporter	87.61%	98.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.61%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.20%	99.23%
CHEMBL1255126	O15151	Protein Mdm4	86.33%	90.20%
CHEMBL4901	P54753	Ephrin type-B receptor 3	85.39%	87.50%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.58%	81.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.60%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	80.82%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	80.01%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683060
• LOTUS: LTS0102102
• wikiData: Q105145331