Jbir-77

Details

• Internal ID: 84b9b93d-bdd7-4edd-aa5e-4d1493b9f693
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 5,7-dihydroxy-6,9-dimethoxy-3-methyl-9H-benzo[f][2]benzofuran-4-one
• InChI: InChI=1S/C15H14O6/c1-6-10-8(5-21-6)14(19-2)7-4-9(16)15(20-3)13(18)11(7)12(10)17/h4-5,14,16,18H,1-3H3
• InChI Key: NXNYUMHIAQCFFJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₆
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.07903816 g/mol
• Topological Polar Surface Area (TPSA): 89.10 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• RefChem:923923

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9766	97.66%
Caco-2	+	0.7497	74.97%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6193	61.93%
OATP2B1 inhibitior	-	0.7196	71.96%
OATP1B1 inhibitior	+	0.8665	86.65%
OATP1B3 inhibitior	+	0.8735	87.35%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9081	90.81%
P-glycoprotein inhibitior	-	0.7818	78.18%
P-glycoprotein substrate	-	0.8970	89.70%
CYP3A4 substrate	+	0.5470	54.70%
CYP2C9 substrate	-	0.6334	63.34%
CYP2D6 substrate	-	0.8307	83.07%
CYP3A4 inhibition	+	0.6089	60.89%
CYP2C9 inhibition	-	0.6138	61.38%
CYP2C19 inhibition	+	0.6480	64.80%
CYP2D6 inhibition	-	0.6672	66.72%
CYP1A2 inhibition	+	0.9333	93.33%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.8819	88.19%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4259	42.59%
Eye corrosion	-	0.9822	98.22%
Eye irritation	+	0.6360	63.60%
Skin irritation	-	0.7371	73.71%
Skin corrosion	-	0.9625	96.25%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5460	54.60%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5197	51.97%
skin sensitisation	-	0.8448	84.48%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6674	66.74%
Acute Oral Toxicity (c)	III	0.4415	44.15%
Estrogen receptor binding	+	0.7733	77.33%
Androgen receptor binding	+	0.6109	61.09%
Thyroid receptor binding	+	0.6046	60.46%
Glucocorticoid receptor binding	+	0.7033	70.33%
Aromatase binding	+	0.5273	52.73%
PPAR gamma	-	0.4832	48.32%
Honey bee toxicity	-	0.8642	86.42%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9353	93.53%

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	98.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.99%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.05%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.70%	85.14%
CHEMBL2581	P07339	Cathepsin D	87.03%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.72%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.21%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	85.89%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.44%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.87%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132536472
• LOTUS: LTS0097668
• wikiData: Q104180126