Physarigin A

Details

• Internal ID: cdbd0ae3-5597-4998-a163-3e9f7d721998
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
• IUPAC Name: 3-[[(2E,4E,6E,8E,10E,12E)-13-(2-acetamido-3-methoxyphenyl)trideca-2,4,6,8,10,12-hexaenoyl]amino]propanoic acid
• InChI: InChI=1S/C25H28N2O5/c1-20(28)27-25-21(15-13-16-22(25)32-2)14-11-9-7-5-3-4-6-8-10-12-17-23(29)26-19-18-24(30)31/h3-17H,18-19H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)/b5-3+,6-4+,9-7+,10-8+,14-11+,17-12+
• InChI Key: QXCDSLJZTKLCGM-QXQSFSDISA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈N₂O₅
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.19982200 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.04
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7190	71.90%
Caco-2	-	0.7876	78.76%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7274	72.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9106	91.06%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9588	95.88%
BSEP inhibitior	+	0.9375	93.75%
P-glycoprotein inhibitior	+	0.7097	70.97%
P-glycoprotein substrate	+	0.5702	57.02%
CYP3A4 substrate	+	0.5900	59.00%
CYP2C9 substrate	-	0.6115	61.15%
CYP2D6 substrate	-	0.8741	87.41%
CYP3A4 inhibition	-	0.9209	92.09%
CYP2C9 inhibition	-	0.8657	86.57%
CYP2C19 inhibition	-	0.7419	74.19%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	-	0.8666	86.66%
CYP2C8 inhibition	+	0.5303	53.03%
CYP inhibitory promiscuity	-	0.9148	91.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8610	86.10%
Carcinogenicity (trinary)	Non-required	0.7374	73.74%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9644	96.44%
Skin irritation	-	0.8101	81.01%
Skin corrosion	-	0.9592	95.92%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7423	74.23%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.9179	91.79%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5981	59.81%
Acute Oral Toxicity (c)	III	0.7371	73.71%
Estrogen receptor binding	+	0.7254	72.54%
Androgen receptor binding	-	0.5352	53.52%
Thyroid receptor binding	+	0.6024	60.24%
Glucocorticoid receptor binding	+	0.7500	75.00%
Aromatase binding	+	0.6818	68.18%
PPAR gamma	+	0.7499	74.99%
Honey bee toxicity	-	0.9213	92.13%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.4282	42.82%

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	97.56%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.26%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.81%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	94.46%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.68%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.74%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.31%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.50%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.65%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.50%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	84.69%	94.73%
CHEMBL5028	O14672	ADAM10	82.85%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.63%	99.23%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.42%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73441700
• LOTUS: LTS0220578
• wikiData: Q77479250