Phomarosine A

Details

• Internal ID: 2b1d4134-2b83-4618-8aec-1bbfd176d69e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)-3-oxopropanoate
• InChI: InChI=1S/C12H13NO5/c1-7(14)13-10(12(17)18-2)11(16)8-3-5-9(15)6-4-8/h3-6,10,15H,1-2H3,(H,13,14)/t10-/m0/s1
• InChI Key: KEEDKENHSWAXTE-JTQLQIEISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₃NO₅
• Molecular Weight: 251.23 g/mol
• Exact Mass: 251.07937252 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.25
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9344	93.44%
Caco-2	+	0.6164	61.64%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8244	82.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8968	89.68%
OATP1B3 inhibitior	+	0.9548	95.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8519	85.19%
P-glycoprotein inhibitior	-	0.9214	92.14%
P-glycoprotein substrate	-	0.7561	75.61%
CYP3A4 substrate	-	0.5214	52.14%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.8488	84.88%
CYP3A4 inhibition	-	0.9610	96.10%
CYP2C9 inhibition	-	0.9437	94.37%
CYP2C19 inhibition	-	0.9798	97.98%
CYP2D6 inhibition	-	0.9451	94.51%
CYP1A2 inhibition	-	0.9353	93.53%
CYP2C8 inhibition	-	0.6677	66.77%
CYP inhibitory promiscuity	-	0.9770	97.70%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6632	66.32%
Carcinogenicity (trinary)	Non-required	0.6796	67.96%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.8270	82.70%
Skin irritation	-	0.8683	86.83%
Skin corrosion	-	0.9865	98.65%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7823	78.23%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	-	0.9780	97.80%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.7697	76.97%
Acute Oral Toxicity (c)	III	0.8125	81.25%
Estrogen receptor binding	-	0.6700	67.00%
Androgen receptor binding	+	0.6376	63.76%
Thyroid receptor binding	-	0.8171	81.71%
Glucocorticoid receptor binding	-	0.5844	58.44%
Aromatase binding	-	0.5567	55.67%
PPAR gamma	-	0.7896	78.96%
Honey bee toxicity	-	0.9243	92.43%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.4238	42.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.80%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.66%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.15%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.18%	97.21%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.82%	93.10%
CHEMBL2535	P11166	Glucose transporter	86.12%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.20%	96.09%
CHEMBL4208	P20618	Proteasome component C5	83.82%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.33%	91.19%
CHEMBL2581	P07339	Cathepsin D	82.42%	98.95%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	81.26%	98.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.20%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590201
• LOTUS: LTS0139759
• wikiData: Q105139904