Phomasatin

Details

• Internal ID: 2d934818-747b-48d7-93ef-40777739e3e6
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3R)-8-hydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
• InChI: InChI=1S/C10H8O5/c11-6-3-1-2-5-4-7(9(12)13)15-10(14)8(5)6/h1-3,7,11H,4H2,(H,12,13)/t7-/m1/s1
• InChI Key: KOEJCVBZOYCWHX-SSDOTTSWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈O₅
• Molecular Weight: 208.17 g/mol
• Exact Mass: 208.03717335 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 0.56
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• (3R)-8-hydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
• RefChem:173299
• (3R)-8-Hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylate
• CHEBI:218347
• (R)-8-Hydroxy-1-oxoisochromane-3-carboxylic acid
• 2191456-83-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8901	89.01%
Caco-2	-	0.8944	89.44%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7284	72.84%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.9464	94.64%
OATP1B3 inhibitior	+	0.9626	96.26%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9502	95.02%
P-glycoprotein inhibitior	-	0.9907	99.07%
P-glycoprotein substrate	-	0.9446	94.46%
CYP3A4 substrate	-	0.5918	59.18%
CYP2C9 substrate	-	0.5940	59.40%
CYP2D6 substrate	-	0.8751	87.51%
CYP3A4 inhibition	-	0.9524	95.24%
CYP2C9 inhibition	+	0.6074	60.74%
CYP2C19 inhibition	-	0.7718	77.18%
CYP2D6 inhibition	-	0.9197	91.97%
CYP1A2 inhibition	-	0.7087	70.87%
CYP2C8 inhibition	-	0.9482	94.82%
CYP inhibitory promiscuity	-	0.9585	95.85%
UGT catelyzed	+	0.7362	73.62%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5847	58.47%
Eye corrosion	-	0.9714	97.14%
Eye irritation	+	0.9815	98.15%
Skin irritation	-	0.5278	52.78%
Skin corrosion	-	0.9313	93.13%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8943	89.43%
Micronuclear	+	0.7618	76.18%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.7879	78.79%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	II	0.4553	45.53%
Estrogen receptor binding	-	0.8570	85.70%
Androgen receptor binding	+	0.6018	60.18%
Thyroid receptor binding	-	0.7964	79.64%
Glucocorticoid receptor binding	-	0.7792	77.92%
Aromatase binding	-	0.9398	93.98%
PPAR gamma	+	0.6128	61.28%
Honey bee toxicity	-	0.9661	96.61%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7534	75.34%

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	93.74%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.59%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	92.33%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.42%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	88.64%	95.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.20%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.28%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.28%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.59%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.82%	93.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.41%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591323
• LOTUS: LTS0099134
• wikiData: Q105143769