Jbir-76

Details

• Internal ID: 40cb96ff-c156-4edc-a734-1bea2a147131
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 5,7-dihydroxy-3-(hydroxymethyl)-6,9-dimethoxy-9H-benzo[f][2]benzofuran-4-one
• InChI: InChI=1S/C15H14O7/c1-20-14-6-3-8(17)15(21-2)13(19)11(6)12(18)10-7(14)5-22-9(10)4-16/h3,5,14,16-17,19H,4H2,1-2H3
• InChI Key: RNOVNLHWRVTBCX-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₇
• Molecular Weight: 306.27 g/mol
• Exact Mass: 306.07395278 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9694	96.94%
Caco-2	+	0.6660	66.60%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6751	67.51%
OATP2B1 inhibitior	-	0.7083	70.83%
OATP1B1 inhibitior	+	0.8388	83.88%
OATP1B3 inhibitior	+	0.8848	88.48%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8408	84.08%
P-glycoprotein inhibitior	-	0.8701	87.01%
P-glycoprotein substrate	-	0.8458	84.58%
CYP3A4 substrate	+	0.5380	53.80%
CYP2C9 substrate	-	0.8056	80.56%
CYP2D6 substrate	-	0.8217	82.17%
CYP3A4 inhibition	+	0.5255	52.55%
CYP2C9 inhibition	+	0.6965	69.65%
CYP2C19 inhibition	+	0.6592	65.92%
CYP2D6 inhibition	-	0.8093	80.93%
CYP1A2 inhibition	+	0.6848	68.48%
CYP2C8 inhibition	+	0.4913	49.13%
CYP inhibitory promiscuity	+	0.8540	85.40%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6278	62.78%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.6686	66.86%
Skin irritation	-	0.8078	80.78%
Skin corrosion	-	0.9590	95.90%
Ames mutagenesis	+	0.5546	55.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5922	59.22%
Micronuclear	+	0.6618	66.18%
Hepatotoxicity	-	0.5162	51.62%
skin sensitisation	-	0.7324	73.24%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7497	74.97%
Acute Oral Toxicity (c)	III	0.6535	65.35%
Estrogen receptor binding	+	0.7226	72.26%
Androgen receptor binding	+	0.6783	67.83%
Thyroid receptor binding	+	0.5529	55.29%
Glucocorticoid receptor binding	+	0.8138	81.38%
Aromatase binding	-	0.5476	54.76%
PPAR gamma	+	0.6469	64.69%
Honey bee toxicity	-	0.8708	87.08%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.7521	75.21%

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	99.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.29%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.68%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.06%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.19%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.57%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	85.41%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.77%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.63%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.26%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.57%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.03%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	81.02%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132536471
• LOTUS: LTS0199863
• wikiData: Q104196780