Arugosin F

Details

• Internal ID: a721dd1d-e16e-4fb6-aab6-f333c61b8282
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 1,6,10-trihydroxy-8-methyl-6H-benzo[c][1]benzoxepin-11-one
• InChI: InChI=1S/C15H12O5/c1-7-5-8-12(10(17)6-7)14(18)13-9(16)3-2-4-11(13)20-15(8)19/h2-6,15-17,19H,1H3
• InChI Key: JLEOTFZRJGKSAD-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: 2.60
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• CHEMBL456735
• 1,6,10-trihydroxy-8-methyl-6H-benzo[c][1]benzoxepin-11-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	+	0.5525	55.25%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6864	68.64%
OATP2B1 inhibitior	-	0.7156	71.56%
OATP1B1 inhibitior	+	0.9004	90.04%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8210	82.10%
P-glycoprotein inhibitior	-	0.8027	80.27%
P-glycoprotein substrate	-	0.9292	92.92%
CYP3A4 substrate	+	0.5094	50.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8462	84.62%
CYP3A4 inhibition	-	0.7847	78.47%
CYP2C9 inhibition	-	0.5741	57.41%
CYP2C19 inhibition	-	0.7590	75.90%
CYP2D6 inhibition	-	0.9322	93.22%
CYP1A2 inhibition	+	0.6460	64.60%
CYP2C8 inhibition	-	0.8256	82.56%
CYP inhibitory promiscuity	-	0.7444	74.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8824	88.24%
Carcinogenicity (trinary)	Non-required	0.5665	56.65%
Eye corrosion	-	0.9792	97.92%
Eye irritation	+	0.5289	52.89%
Skin irritation	+	0.5718	57.18%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	+	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6542	65.42%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.7043	70.43%
skin sensitisation	-	0.8835	88.35%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6933	69.33%
Acute Oral Toxicity (c)	II	0.4558	45.58%
Estrogen receptor binding	+	0.6294	62.94%
Androgen receptor binding	+	0.6767	67.67%
Thyroid receptor binding	+	0.6464	64.64%
Glucocorticoid receptor binding	+	0.8633	86.33%
Aromatase binding	+	0.5246	52.46%
PPAR gamma	+	0.5856	58.56%
Honey bee toxicity	-	0.9035	90.35%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9673	96.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.67%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.22%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.88%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	93.12%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.05%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.30%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.30%	91.49%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.69%	94.80%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.76%	99.15%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.56%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.08%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10564084
• LOTUS: LTS0160305
• wikiData: Q77489653