Phomanone B

Details

• Internal ID: 72074030-e518-49b5-8c93-f16e21ddc5cd
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 3-[(2R)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]propanoic acid
• InChI: InChI=1S/C9H12O5/c1-13-7-4-6(2-3-8(10)11)14-9(12)5-7/h5-6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1
• InChI Key: RFSJIFOJAVZVDT-ZCFIWIBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₅
• Molecular Weight: 200.19 g/mol
• Exact Mass: 200.06847348 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.70
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9549	95.49%
Caco-2	+	0.6474	64.74%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8518	85.18%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.8874	88.74%
OATP1B3 inhibitior	+	0.9606	96.06%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9068	90.68%
P-glycoprotein inhibitior	-	0.9756	97.56%
P-glycoprotein substrate	-	0.9152	91.52%
CYP3A4 substrate	-	0.6100	61.00%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8984	89.84%
CYP3A4 inhibition	-	0.9070	90.70%
CYP2C9 inhibition	-	0.9658	96.58%
CYP2C19 inhibition	-	0.8465	84.65%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	-	0.8798	87.98%
CYP2C8 inhibition	-	0.9181	91.81%
CYP inhibitory promiscuity	-	0.9573	95.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8969	89.69%
Carcinogenicity (trinary)	Non-required	0.7112	71.12%
Eye corrosion	-	0.9080	90.80%
Eye irritation	+	0.7000	70.00%
Skin irritation	-	0.5817	58.17%
Skin corrosion	-	0.9198	91.98%
Ames mutagenesis	-	0.7344	73.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.5797	57.97%
Micronuclear	-	0.8441	84.41%
Hepatotoxicity	+	0.7604	76.04%
skin sensitisation	-	0.8902	89.02%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.8227	82.27%
Acute Oral Toxicity (c)	III	0.5484	54.84%
Estrogen receptor binding	-	0.7184	71.84%
Androgen receptor binding	-	0.6659	66.59%
Thyroid receptor binding	-	0.7591	75.91%
Glucocorticoid receptor binding	-	0.7334	73.34%
Aromatase binding	-	0.8588	85.88%
PPAR gamma	-	0.8146	81.46%
Honey bee toxicity	-	0.9592	95.92%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.4640	46.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.82%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.09%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.69%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.22%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.86%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.29%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.18%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.10%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.53%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683519
• LOTUS: LTS0086289
• wikiData: Q105235581