3,10,11-Trihydroxydibenz[b,e]oxonin-7,13(6h,8h)-dione

Details

• Internal ID: 7b6a596d-8176-4c74-971f-ceea0580a205
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
• IUPAC Name: 6,15,16-trihydroxy-9-oxatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,13,15-hexaene-2,11-dione
• InChI: InChI=1S/C16H12O6/c17-9-1-2-11-15(5-9)22-7-10(18)3-8-4-13(19)14(20)6-12(8)16(11)21/h1-2,4-6,17,19-20H,3,7H2
• InChI Key: FJGNEWVNLUZEIN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₆
• Molecular Weight: 300.26 g/mol
• Exact Mass: 300.06338810 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9025	90.25%
Caco-2	-	0.6186	61.86%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7259	72.59%
OATP2B1 inhibitior	-	0.5722	57.22%
OATP1B1 inhibitior	+	0.8930	89.30%
OATP1B3 inhibitior	+	0.9791	97.91%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7988	79.88%
P-glycoprotein inhibitior	-	0.9025	90.25%
P-glycoprotein substrate	-	0.8287	82.87%
CYP3A4 substrate	-	0.5122	51.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7501	75.01%
CYP3A4 inhibition	-	0.9278	92.78%
CYP2C9 inhibition	+	0.6998	69.98%
CYP2C19 inhibition	-	0.7666	76.66%
CYP2D6 inhibition	-	0.8596	85.96%
CYP1A2 inhibition	+	0.7381	73.81%
CYP2C8 inhibition	-	0.8703	87.03%
CYP inhibitory promiscuity	-	0.8723	87.23%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.5135	51.35%
Eye corrosion	-	0.9915	99.15%
Eye irritation	+	0.9832	98.32%
Skin irritation	-	0.6406	64.06%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	+	0.5846	58.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.8771	87.71%
Micronuclear	+	0.7359	73.59%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	-	0.7796	77.96%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4929	49.29%
Acute Oral Toxicity (c)	III	0.3283	32.83%
Estrogen receptor binding	+	0.7710	77.10%
Androgen receptor binding	+	0.7285	72.85%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.8724	87.24%
Aromatase binding	+	0.7664	76.64%
PPAR gamma	+	0.7305	73.05%
Honey bee toxicity	-	0.7366	73.66%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9292	92.92%

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	98.51%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.31%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.27%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.57%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.22%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.89%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.99%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.80%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.16%	99.23%
CHEMBL217	P14416	Dopamine D2 receptor	83.81%	95.62%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.44%	82.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.76%	90.71%
CHEMBL4208	P20618	Proteasome component C5	80.75%	90.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.39%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15703605
• LOTUS: LTS0240486
• wikiData: Q104996040