Anhydrofusarubin lactol

Details

• Internal ID: 4cd4be86-bf7a-4837-8e47-754d7fc9319e
• Taxonomy: Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones
• IUPAC Name: 1,6,9-trihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
• InChI: InChI=1S/C15H12O7/c1-5-3-6-9(15(20)22-5)14(19)10-7(16)4-8(21-2)13(18)11(10)12(6)17/h3-4,15-16,18,20H,1-2H3
• InChI Key: MEEXUXCWEGTJLC-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₇
• Molecular Weight: 304.25 g/mol
• Exact Mass: 304.05830272 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.03
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• 1,5,10-trihydroxy-7-methoxy-3-methyl-1H-benzo(g)isochromene-6,9-dione
• 119975-66-5
• Anhydrofusarubin lactol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9737	97.37%
Caco-2	+	0.6354	63.54%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7240	72.40%
OATP2B1 inhibitior	-	0.7147	71.47%
OATP1B1 inhibitior	+	0.8861	88.61%
OATP1B3 inhibitior	+	0.9628	96.28%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8336	83.36%
P-glycoprotein inhibitior	-	0.8244	82.44%
P-glycoprotein substrate	-	0.8800	88.00%
CYP3A4 substrate	+	0.5673	56.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8491	84.91%
CYP3A4 inhibition	-	0.7816	78.16%
CYP2C9 inhibition	+	0.6105	61.05%
CYP2C19 inhibition	+	0.6768	67.68%
CYP2D6 inhibition	-	0.7581	75.81%
CYP1A2 inhibition	+	0.5383	53.83%
CYP2C8 inhibition	-	0.6266	62.66%
CYP inhibitory promiscuity	+	0.6456	64.56%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9718	97.18%
Carcinogenicity (trinary)	Danger	0.4834	48.34%
Eye corrosion	-	0.9748	97.48%
Eye irritation	+	0.6382	63.82%
Skin irritation	-	0.5933	59.33%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7515	75.15%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7969	79.69%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.4759	47.59%
Acute Oral Toxicity (c)	III	0.4168	41.68%
Estrogen receptor binding	+	0.7569	75.69%
Androgen receptor binding	-	0.5505	55.05%
Thyroid receptor binding	-	0.5373	53.73%
Glucocorticoid receptor binding	+	0.8189	81.89%
Aromatase binding	-	0.5340	53.40%
PPAR gamma	+	0.6583	65.83%
Honey bee toxicity	-	0.8183	81.83%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9702	97.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.08%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.30%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.61%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.44%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.89%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.64%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.56%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.36%	92.94%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.31%	99.15%
CHEMBL2581	P07339	Cathepsin D	86.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.77%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	81.36%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.21%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.80%	95.89%
CHEMBL3194	P02766	Transthyretin	80.01%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163091700
• LOTUS: LTS0269822
• wikiData: Q104171600