9-Dehydroxyeurotinone

Details

• Internal ID: ece9a331-ca48-42e3-a807-d360ea9fa4d8
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 2,4,7-trihydroxy-9-methyl-11H-benzo[c][1]benzoxepin-6-one
• SMILES (Canonical): CC1=CC2=C(C(=C1)O)C(=O)OC3=C(C2)C=C(C=C3O)O
• SMILES (Isomeric): CC1=CC2=C(C(=C1)O)C(=O)OC3=C(C2)C=C(C=C3O)O
• InChI: InChI=1S/C15H12O5/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)20-15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3
• InChI Key: JVEWVOQVOXHEQA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₅
• Molecular Weight: 272.25 g/mol
• Exact Mass: 272.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.24
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• 2,4,7-trihydroxy-9-methyl-11H-benzo[c][1]benzoxepin-6-one
• 2,4,7-trihydroxy-9-methyl-11H-benzo(c)(1)benzoxepin-6-one
• RefChem:107846
• 1360606-85-4
• orb1683254
• SCHEMBL31707294
• CHEBI:214488
• TN3316
• AKOS040761291
• DA-50041
• HY-135770
• CS-0113969
• H62799

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9080	90.80%
Caco-2	+	0.6847	68.47%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5411	54.11%
OATP2B1 inhibitior	-	0.5743	57.43%
OATP1B1 inhibitior	+	0.8852	88.52%
OATP1B3 inhibitior	+	0.9002	90.02%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7450	74.50%
P-glycoprotein inhibitior	-	0.8994	89.94%
P-glycoprotein substrate	-	0.9731	97.31%
CYP3A4 substrate	-	0.5193	51.93%
CYP2C9 substrate	+	0.6383	63.83%
CYP2D6 substrate	-	0.8466	84.66%
CYP3A4 inhibition	-	0.6143	61.43%
CYP2C9 inhibition	-	0.5923	59.23%
CYP2C19 inhibition	-	0.7466	74.66%
CYP2D6 inhibition	-	0.8802	88.02%
CYP1A2 inhibition	+	0.6176	61.76%
CYP2C8 inhibition	-	0.7381	73.81%
CYP inhibitory promiscuity	-	0.5631	56.31%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5784	57.84%
Eye corrosion	-	0.9873	98.73%
Eye irritation	+	0.8999	89.99%
Skin irritation	+	0.4927	49.27%
Skin corrosion	-	0.9073	90.73%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6304	63.04%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.8022	80.22%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.4662	46.62%
Acute Oral Toxicity (c)	III	0.3871	38.71%
Estrogen receptor binding	+	0.8053	80.53%
Androgen receptor binding	+	0.5425	54.25%
Thyroid receptor binding	-	0.5260	52.60%
Glucocorticoid receptor binding	+	0.8606	86.06%
Aromatase binding	+	0.5580	55.80%
PPAR gamma	+	0.7096	70.96%
Honey bee toxicity	-	0.9583	95.83%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9503	95.03%

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	97.73%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.13%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	94.99%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.06%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.17%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.89%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.52%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.48%	86.33%
CHEMBL4208	P20618	Proteasome component C5	85.39%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.65%	94.45%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.14%	96.12%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56837424
• LOTUS: LTS0150945
• wikiData: Q77496983