Aspergilol F

Details

• Internal ID: d468368f-5f50-4e68-8324-5da47d13121e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 3-(2,3-dihydroxy-5-methylphenoxy)-4,5-dihydroxybenzoic acid
• SMILES (Canonical): CC1=CC(=C(C(=C1)OC2=CC(=CC(=C2O)O)C(=O)O)O)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1)OC2=CC(=CC(=C2O)O)C(=O)O)O)O
• InChI: InChI=1S/C14H12O7/c1-6-2-8(15)12(17)10(3-6)21-11-5-7(14(19)20)4-9(16)13(11)18/h2-5,15-18H,1H3,(H,19,20)
• InChI Key: CFHMGNAHQVEKIA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₇
• Molecular Weight: 292.24 g/mol
• Exact Mass: 292.05830272 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9691	96.91%
Caco-2	-	0.7711	77.11%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8974	89.74%
OATP2B1 inhibitior	-	0.5627	56.27%
OATP1B1 inhibitior	+	0.9284	92.84%
OATP1B3 inhibitior	+	0.9522	95.22%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7502	75.02%
P-glycoprotein inhibitior	-	0.9284	92.84%
P-glycoprotein substrate	-	0.9844	98.44%
CYP3A4 substrate	-	0.6600	66.00%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.8837	88.37%
CYP3A4 inhibition	-	0.9355	93.55%
CYP2C9 inhibition	-	0.7896	78.96%
CYP2C19 inhibition	-	0.8964	89.64%
CYP2D6 inhibition	-	0.9668	96.68%
CYP1A2 inhibition	+	0.5127	51.27%
CYP2C8 inhibition	-	0.6021	60.21%
CYP inhibitory promiscuity	-	0.7589	75.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7434	74.34%
Carcinogenicity (trinary)	Non-required	0.6060	60.60%
Eye corrosion	-	0.9744	97.44%
Eye irritation	+	0.9026	90.26%
Skin irritation	-	0.5363	53.63%
Skin corrosion	-	0.8983	89.83%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7440	74.40%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.7785	77.85%
skin sensitisation	-	0.7140	71.40%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5624	56.24%
Acute Oral Toxicity (c)	III	0.7740	77.40%
Estrogen receptor binding	+	0.6086	60.86%
Androgen receptor binding	+	0.7239	72.39%
Thyroid receptor binding	-	0.5255	52.55%
Glucocorticoid receptor binding	+	0.7296	72.96%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.4871	48.71%
Honey bee toxicity	-	0.9637	96.37%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7650	76.50%
Fish aquatic toxicity	+	0.9896	98.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3194	P02766	Transthyretin	96.01%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.15%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.66%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.38%	91.11%
CHEMBL1811	P34995	Prostanoid EP1 receptor	87.40%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.14%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.98%	94.42%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.28%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.77%	96.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.27%	81.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.43%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	82.23%	94.73%
CHEMBL4208	P20618	Proteasome component C5	80.86%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.10%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132915665
• LOTUS: LTS0076856
• wikiData: Q77495271