Pyrenochaetamide A

Details

• Internal ID: d3af441c-cc02-4173-aee4-4503f27b59b4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: N-[(E)-2-[3-[5-[(E)-2-formamidoethenyl]-2-hydroxyphenyl]-4-hydroxyphenyl]ethenyl]formamide
• InChI: InChI=1S/C18H16N2O4/c21-11-19-7-5-13-1-3-17(23)15(9-13)16-10-14(2-4-18(16)24)6-8-20-12-22/h1-12,23-24H,(H,19,21)(H,20,22)/b7-5+,8-6+
• InChI Key: VWGGETBJRXKRST-KQQUZDAGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆N₂O₄
• Molecular Weight: 324.30 g/mol
• Exact Mass: 324.11100700 g/mol
• Topological Polar Surface Area (TPSA): 98.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	-	0.7016	70.16%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8908	89.08%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9412	94.12%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7316	73.16%
P-glycoprotein inhibitior	-	0.8198	81.98%
P-glycoprotein substrate	-	0.9542	95.42%
CYP3A4 substrate	-	0.6795	67.95%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8109	81.09%
CYP3A4 inhibition	+	0.6842	68.42%
CYP2C9 inhibition	-	0.5838	58.38%
CYP2C19 inhibition	-	0.7678	76.78%
CYP2D6 inhibition	-	0.8822	88.22%
CYP1A2 inhibition	+	0.5375	53.75%
CYP2C8 inhibition	-	0.8671	86.71%
CYP inhibitory promiscuity	+	0.6008	60.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6460	64.60%
Carcinogenicity (trinary)	Non-required	0.5720	57.20%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.5952	59.52%
Skin irritation	-	0.7533	75.33%
Skin corrosion	-	0.9771	97.71%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7358	73.58%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6160	61.60%
skin sensitisation	-	0.8400	84.00%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5881	58.81%
Acute Oral Toxicity (c)	III	0.5872	58.72%
Estrogen receptor binding	+	0.7768	77.68%
Androgen receptor binding	+	0.9118	91.18%
Thyroid receptor binding	+	0.5845	58.45%
Glucocorticoid receptor binding	+	0.8064	80.64%
Aromatase binding	+	0.7307	73.07%
PPAR gamma	+	0.7317	73.17%
Honey bee toxicity	-	0.8897	88.97%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9888	98.88%

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	96.39%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.42%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL3194	P02766	Transthyretin	89.93%	90.71%
CHEMBL4208	P20618	Proteasome component C5	89.32%	90.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	86.80%	98.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.73%	99.15%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.36%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.89%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	82.81%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.32%	86.33%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	82.19%	83.65%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.98%	96.12%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.26%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.22%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586244
• LOTUS: LTS0184008
• wikiData: Q77502174