7-Hydroxynaphtho[3,2-g][1,3]benzodioxole-6,11-dione

Details

• Internal ID: c964509e-f6d6-492c-b103-54d0be43fe21
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 7-hydroxynaphtho[3,2-g][1,3]benzodioxole-6,11-dione
• InChI: InChI=1S/C15H8O5/c16-9-3-1-2-7-11(9)13(17)8-4-5-10-15(20-6-19-10)12(8)14(7)18/h1-5,16H,6H2
• InChI Key: KSOSMCYIAOHPFJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₈O₅
• Molecular Weight: 268.22 g/mol
• Exact Mass: 268.03717335 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.5191	51.91%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7748	77.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9392	93.92%
OATP1B3 inhibitior	+	0.9132	91.32%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7004	70.04%
P-glycoprotein inhibitior	-	0.8598	85.98%
P-glycoprotein substrate	-	0.9386	93.86%
CYP3A4 substrate	-	0.5700	57.00%
CYP2C9 substrate	-	0.8155	81.55%
CYP2D6 substrate	-	0.8399	83.99%
CYP3A4 inhibition	-	0.5859	58.59%
CYP2C9 inhibition	+	0.6386	63.86%
CYP2C19 inhibition	-	0.6780	67.80%
CYP2D6 inhibition	-	0.7220	72.20%
CYP1A2 inhibition	+	0.7485	74.85%
CYP2C8 inhibition	-	0.9387	93.87%
CYP inhibitory promiscuity	-	0.7410	74.10%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.4671	46.71%
Eye corrosion	-	0.9783	97.83%
Eye irritation	+	0.9493	94.93%
Skin irritation	-	0.5425	54.25%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	+	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8694	86.94%
Micronuclear	+	0.8274	82.74%
Hepatotoxicity	+	0.7052	70.52%
skin sensitisation	-	0.6559	65.59%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.8776	87.76%
Acute Oral Toxicity (c)	II	0.4333	43.33%
Estrogen receptor binding	+	0.8017	80.17%
Androgen receptor binding	+	0.7233	72.33%
Thyroid receptor binding	-	0.5287	52.87%
Glucocorticoid receptor binding	+	0.6884	68.84%
Aromatase binding	+	0.6683	66.83%
PPAR gamma	+	0.8741	87.41%
Honey bee toxicity	-	0.8918	89.18%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9567	95.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.09%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.83%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.15%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.14%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.88%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.51%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.67%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.31%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.78%	99.15%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	85.30%	82.67%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.36%	96.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.26%	100.00%

Plants that contains it

• Damnacanthus indicus

Cross-Links

• PubChem: 14479676
• LOTUS: LTS0134248
• wikiData: Q105145529