Fusarubin methyl ether

Details

• Internal ID: 7a367356-b2fe-44cb-9fbb-c252f863904c
• Taxonomy: Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones
• IUPAC Name: (3S)-6,9-dihydroxy-3,7-dimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
• InChI: InChI=1S/C16H16O7/c1-16(22-3)5-7-8(6-23-16)14(19)11-9(17)4-10(21-2)15(20)12(11)13(7)18/h4,17,20H,5-6H2,1-3H3/t16-/m0/s1
• InChI Key: CJSFAAOEUUKNEL-INIZCTEOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₇
• Molecular Weight: 320.29 g/mol
• Exact Mass: 320.08960285 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.56
• H-Bond Acceptor: 7
• 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	+	0.9686	96.86%
Caco-2	+	0.8216	82.16%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7375	73.75%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8870	88.70%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8763	87.63%
P-glycoprotein inhibitior	-	0.8526	85.26%
P-glycoprotein substrate	-	0.8498	84.98%
CYP3A4 substrate	+	0.5819	58.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8357	83.57%
CYP3A4 inhibition	-	0.6219	62.19%
CYP2C9 inhibition	-	0.7975	79.75%
CYP2C19 inhibition	-	0.6453	64.53%
CYP2D6 inhibition	-	0.8801	88.01%
CYP1A2 inhibition	+	0.6372	63.72%
CYP2C8 inhibition	-	0.7081	70.81%
CYP inhibitory promiscuity	-	0.7840	78.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6296	62.96%
Eye corrosion	-	0.9887	98.87%
Eye irritation	+	0.5906	59.06%
Skin irritation	-	0.7360	73.60%
Skin corrosion	-	0.9550	95.50%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8296	82.96%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8043	80.43%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6850	68.50%
Acute Oral Toxicity (c)	III	0.4446	44.46%
Estrogen receptor binding	+	0.8815	88.15%
Androgen receptor binding	+	0.5787	57.87%
Thyroid receptor binding	-	0.5503	55.03%
Glucocorticoid receptor binding	+	0.8619	86.19%
Aromatase binding	+	0.5361	53.61%
PPAR gamma	+	0.7968	79.68%
Honey bee toxicity	-	0.8422	84.22%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5949	59.49%
Fish aquatic toxicity	+	0.9920	99.20%

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	98.89%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.99%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.90%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.65%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.12%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.65%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.56%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	88.54%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.58%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.40%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.60%	92.94%
CHEMBL4208	P20618	Proteasome component C5	84.37%	90.00%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	83.75%	98.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.21%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.84%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.67%	96.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.78%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163184438
• LOTUS: LTS0258431
• wikiData: Q105102702