Phomone A

Details

• Internal ID: b991ff24-3a2a-4562-a088-f468dc095420
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > o-Hydroxybenzoic acid esters
• IUPAC Name: [(1S,5R,6R)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-chloro-2-hydroxybenzoate
• InChI: InChI=1S/C14H13ClO7/c15-8-3-1-2-7(11(8)19)14(21)22-13-10(18)6(5-16)4-9(17)12(13)20/h1-4,9,12-13,16-17,19-20H,5H2/t9-,12-,13-/m1/s1
• InChI Key: XPYAUDIASGKBRW-OASPWFOLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₃ClO₇
• Molecular Weight: 328.70 g/mol
• Exact Mass: 328.0349804 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): -0.21
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9279	92.79%
Caco-2	-	0.9187	91.87%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8452	84.52%
OATP2B1 inhibitior	-	0.7132	71.32%
OATP1B1 inhibitior	+	0.8627	86.27%
OATP1B3 inhibitior	+	0.9300	93.00%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8774	87.74%
P-glycoprotein inhibitior	-	0.9313	93.13%
P-glycoprotein substrate	-	0.9034	90.34%
CYP3A4 substrate	+	0.6242	62.42%
CYP2C9 substrate	-	0.8102	81.02%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.8380	83.80%
CYP2C9 inhibition	+	0.6183	61.83%
CYP2C19 inhibition	-	0.5541	55.41%
CYP2D6 inhibition	-	0.7664	76.64%
CYP1A2 inhibition	+	0.6977	69.77%
CYP2C8 inhibition	+	0.5414	54.14%
CYP inhibitory promiscuity	-	0.5201	52.01%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.7263	72.63%
Carcinogenicity (trinary)	Non-required	0.6799	67.99%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9109	91.09%
Skin irritation	-	0.6449	64.49%
Skin corrosion	-	0.9147	91.47%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7796	77.96%
Micronuclear	+	0.5507	55.07%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.4942	49.42%
Acute Oral Toxicity (c)	III	0.6334	63.34%
Estrogen receptor binding	+	0.5448	54.48%
Androgen receptor binding	-	0.5948	59.48%
Thyroid receptor binding	-	0.7001	70.01%
Glucocorticoid receptor binding	+	0.6226	62.26%
Aromatase binding	+	0.5310	53.10%
PPAR gamma	+	0.6319	63.19%
Honey bee toxicity	-	0.9079	90.79%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5254	52.54%
Fish aquatic toxicity	+	0.9967	99.67%

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	97.05%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.77%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.84%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.69%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.23%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.05%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.19%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.91%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.74%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.70%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.03%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.36%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682585
• LOTUS: LTS0031833
• wikiData: Q105339065