5-Ethoxy-6,7-dihydroxy-8-phenyloxocan-2-one

Details

• Internal ID: f38652b6-dbb5-460f-a6d2-72bd25aa1878
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 5-ethoxy-6,7-dihydroxy-8-phenyloxocan-2-one
• InChI: InChI=1S/C15H20O5/c1-2-19-11-8-9-12(16)20-15(14(18)13(11)17)10-6-4-3-5-7-10/h3-7,11,13-15,17-18H,2,8-9H2,1H3
• InChI Key: KCPHXCWYGWNFND-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9031	90.31%
Caco-2	-	0.5566	55.66%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8445	84.45%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9141	91.41%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7537	75.37%
BSEP inhibitior	-	0.8017	80.17%
P-glycoprotein inhibitior	-	0.8504	85.04%
P-glycoprotein substrate	-	0.9478	94.78%
CYP3A4 substrate	-	0.5133	51.33%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.8226	82.26%
CYP3A4 inhibition	-	0.9194	91.94%
CYP2C9 inhibition	-	0.7551	75.51%
CYP2C19 inhibition	-	0.6139	61.39%
CYP2D6 inhibition	-	0.9325	93.25%
CYP1A2 inhibition	-	0.6077	60.77%
CYP2C8 inhibition	-	0.7424	74.24%
CYP inhibitory promiscuity	-	0.7847	78.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6761	67.61%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.8760	87.60%
Skin irritation	-	0.8303	83.03%
Skin corrosion	-	0.9673	96.73%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4836	48.36%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.5209	52.09%
skin sensitisation	-	0.8404	84.04%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5145	51.45%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5268	52.68%
Acute Oral Toxicity (c)	III	0.6099	60.99%
Estrogen receptor binding	-	0.6589	65.89%
Androgen receptor binding	-	0.6862	68.62%
Thyroid receptor binding	-	0.7119	71.19%
Glucocorticoid receptor binding	-	0.6036	60.36%
Aromatase binding	-	0.7544	75.44%
PPAR gamma	-	0.7004	70.04%
Honey bee toxicity	-	0.9249	92.49%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9373	93.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.51%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.04%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.45%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.97%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.81%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.32%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.28%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.48%	95.89%

Plants that contains it

• Goniothalamus aruensis

Cross-Links

• PubChem: 85256886
• LOTUS: LTS0048439
• wikiData: Q105138872