Griseorhodin F

Details

• Internal ID: 3dfa9664-2f5a-45dd-a89e-a740b4fba797
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: methyl 3-(7,8-dihydroxy-3-methyl-1-oxoisochromen-6-yl)propanoate
• InChI: InChI=1S/C14H14O6/c1-7-5-9-6-8(3-4-10(15)19-2)12(16)13(17)11(9)14(18)20-7/h5-6,16-17H,3-4H2,1-2H3
• InChI Key: RQPAEAIGXOANQF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₆
• Molecular Weight: 278.26 g/mol
• Exact Mass: 278.07903816 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• methyl 3-(7,8-dihydroxy-3-methyl-1-oxoisochromen-6-yl)propanoate
• RefChem:144459
• CHEMBL3310035
• CHEBI:206962

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6598	65.98%
Caco-2	+	0.6319	63.19%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7623	76.23%
OATP2B1 inhibitior	-	0.7120	71.20%
OATP1B1 inhibitior	+	0.7940	79.40%
OATP1B3 inhibitior	+	0.9156	91.56%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7702	77.02%
P-glycoprotein inhibitior	-	0.8905	89.05%
P-glycoprotein substrate	-	0.7794	77.94%
CYP3A4 substrate	+	0.5451	54.51%
CYP2C9 substrate	+	0.8205	82.05%
CYP2D6 substrate	-	0.8755	87.55%
CYP3A4 inhibition	-	0.9430	94.30%
CYP2C9 inhibition	-	0.8084	80.84%
CYP2C19 inhibition	-	0.7959	79.59%
CYP2D6 inhibition	-	0.9101	91.01%
CYP1A2 inhibition	+	0.6349	63.49%
CYP2C8 inhibition	-	0.7216	72.16%
CYP inhibitory promiscuity	-	0.9124	91.24%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7297	72.97%
Eye corrosion	-	0.9893	98.93%
Eye irritation	+	0.5808	58.08%
Skin irritation	-	0.7732	77.32%
Skin corrosion	-	0.9200	92.00%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7191	71.91%
Micronuclear	-	0.6341	63.41%
Hepatotoxicity	-	0.5474	54.74%
skin sensitisation	-	0.9199	91.99%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7737	77.37%
Acute Oral Toxicity (c)	III	0.5225	52.25%
Estrogen receptor binding	+	0.7497	74.97%
Androgen receptor binding	+	0.6682	66.82%
Thyroid receptor binding	-	0.7371	73.71%
Glucocorticoid receptor binding	+	0.8852	88.52%
Aromatase binding	-	0.5530	55.30%
PPAR gamma	+	0.6949	69.49%
Honey bee toxicity	-	0.9062	90.62%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9377	93.77%

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	98.60%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.12%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.53%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.51%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.83%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	91.78%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.62%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.02%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.86%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.73%	96.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.95%	94.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.60%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.74%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.49%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118706244
• LOTUS: LTS0038844
• wikiData: Q77515703