Alternaphenol E

Details

• Internal ID: 4831a08f-130b-40df-8925-864c166813fb
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: methyl 4-(2-formyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate
• SMILES (Canonical): COC(=O)C1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)C=O)O
• SMILES (Isomeric): COC(=O)C1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)C=O)O
• InChI: InChI=1S/C16H12O7/c1-23-16(22)9-5-11(19)14(12(20)6-9)15(21)13-8(7-17)3-2-4-10(13)18/h2-7,18-20H,1H3
• InChI Key: ADZNQHXABBOWGA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₇
• Molecular Weight: 316.26 g/mol
• Exact Mass: 316.05830272 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9497	94.97%
Caco-2	+	0.6905	69.05%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8810	88.10%
OATP2B1 inhibitior	-	0.7089	70.89%
OATP1B1 inhibitior	+	0.7675	76.75%
OATP1B3 inhibitior	+	0.8560	85.60%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8742	87.42%
P-glycoprotein inhibitior	-	0.8642	86.42%
P-glycoprotein substrate	-	0.7671	76.71%
CYP3A4 substrate	-	0.5078	50.78%
CYP2C9 substrate	-	0.8131	81.31%
CYP2D6 substrate	-	0.8594	85.94%
CYP3A4 inhibition	-	0.8700	87.00%
CYP2C9 inhibition	+	0.6293	62.93%
CYP2C19 inhibition	-	0.7713	77.13%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	-	0.5336	53.36%
CYP2C8 inhibition	+	0.4585	45.85%
CYP inhibitory promiscuity	-	0.7086	70.86%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7156	71.56%
Carcinogenicity (trinary)	Non-required	0.7222	72.22%
Eye corrosion	-	0.9836	98.36%
Eye irritation	+	0.7656	76.56%
Skin irritation	-	0.6544	65.44%
Skin corrosion	-	0.8581	85.81%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6114	61.14%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.9491	94.91%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5516	55.16%
Acute Oral Toxicity (c)	III	0.4358	43.58%
Estrogen receptor binding	+	0.9004	90.04%
Androgen receptor binding	+	0.5425	54.25%
Thyroid receptor binding	-	0.6572	65.72%
Glucocorticoid receptor binding	+	0.7913	79.13%
Aromatase binding	+	0.5603	56.03%
PPAR gamma	+	0.6053	60.53%
Honey bee toxicity	-	0.9459	94.59%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9831	98.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	96.00%	98.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.88%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.42%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.22%	98.95%
CHEMBL4208	P20618	Proteasome component C5	89.42%	90.00%
CHEMBL2535	P11166	Glucose transporter	88.94%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.51%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.03%	94.73%
CHEMBL3194	P02766	Transthyretin	86.36%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.06%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.54%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.98%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	82.50%	91.49%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.81%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132608728
• LOTUS: LTS0115388
• wikiData: Q103816029