(S)-alternariphent A

Details

• Internal ID: 8e0fb41b-7595-45ae-9d04-0aac0fd639d7
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: (5S)-5-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-methylcyclopent-2-en-1-one
• InChI: InChI=1S/C13H14O4/c1-7-3-11(15)13(16)12(7)8-4-9(14)6-10(5-8)17-2/h4-6,11,14-15H,3H2,1-2H3/t11-/m0/s1
• InChI Key: CWLFWIXNLVDJJO-NSHDSACASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.7008	70.08%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7998	79.98%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9462	94.62%
OATP1B3 inhibitior	+	0.9547	95.47%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6148	61.48%
P-glycoprotein inhibitior	-	0.9576	95.76%
P-glycoprotein substrate	-	0.9039	90.39%
CYP3A4 substrate	-	0.5069	50.69%
CYP2C9 substrate	-	0.5824	58.24%
CYP2D6 substrate	-	0.7905	79.05%
CYP3A4 inhibition	-	0.7958	79.58%
CYP2C9 inhibition	-	0.7687	76.87%
CYP2C19 inhibition	-	0.5277	52.77%
CYP2D6 inhibition	-	0.9005	90.05%
CYP1A2 inhibition	-	0.6030	60.30%
CYP2C8 inhibition	-	0.8298	82.98%
CYP inhibitory promiscuity	-	0.6655	66.55%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8039	80.39%
Carcinogenicity (trinary)	Non-required	0.5611	56.11%
Eye corrosion	-	0.9677	96.77%
Eye irritation	+	0.8329	83.29%
Skin irritation	-	0.6725	67.25%
Skin corrosion	-	0.9530	95.30%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7937	79.37%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5678	56.78%
skin sensitisation	-	0.6043	60.43%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5563	55.63%
Acute Oral Toxicity (c)	III	0.5031	50.31%
Estrogen receptor binding	+	0.5793	57.93%
Androgen receptor binding	+	0.5707	57.07%
Thyroid receptor binding	-	0.7127	71.27%
Glucocorticoid receptor binding	+	0.6081	60.81%
Aromatase binding	-	0.6643	66.43%
PPAR gamma	+	0.5269	52.69%
Honey bee toxicity	-	0.8969	89.69%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9337	93.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.89%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.59%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.99%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.74%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.42%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.25%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.42%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.67%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.78%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.00%	86.33%
CHEMBL2535	P11166	Glucose transporter	83.66%	98.75%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.75%	96.12%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.54%	92.68%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.29%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.25%	93.40%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.17%	97.14%
CHEMBL4208	P20618	Proteasome component C5	80.97%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590695
• LOTUS: LTS0018058
• wikiData: Q104971342