Deliquinone

Details

• Internal ID: 0d766315-908a-421b-9e1d-c5ef2fa837ff
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: (2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione
• SMILES (Canonical): CC1=C(C(=O)C2=C(C1=O)CC(C2)(C)CO)CCO
• SMILES (Isomeric): CC1=C(C(=O)C2=C(C1=O)C[C@@](C2)(C)CO)CCO
• InChI: InChI=1S/C14H18O4/c1-8-9(3-4-15)13(18)11-6-14(2,7-16)5-10(11)12(8)17/h15-16H,3-7H2,1-2H3/t14-/m1/s1
• InChI Key: ZJUSBIHJNNDXNV-CQSZACIVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 4
• 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	+	0.9931	99.31%
Caco-2	+	0.8951	89.51%
Blood Brain Barrier	+	0.6066	60.66%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8389	83.89%
OATP2B1 inhibitior	-	0.8448	84.48%
OATP1B1 inhibitior	+	0.9311	93.11%
OATP1B3 inhibitior	+	0.9677	96.77%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5603	56.03%
BSEP inhibitior	-	0.7625	76.25%
P-glycoprotein inhibitior	-	0.9240	92.40%
P-glycoprotein substrate	-	0.9398	93.98%
CYP3A4 substrate	-	0.5196	51.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8566	85.66%
CYP3A4 inhibition	-	0.8326	83.26%
CYP2C9 inhibition	-	0.9335	93.35%
CYP2C19 inhibition	-	0.9696	96.96%
CYP2D6 inhibition	-	0.9220	92.20%
CYP1A2 inhibition	-	0.9445	94.45%
CYP2C8 inhibition	-	0.9560	95.60%
CYP inhibitory promiscuity	-	0.9515	95.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6474	64.74%
Eye corrosion	-	0.9906	99.06%
Eye irritation	+	0.8611	86.11%
Skin irritation	-	0.5935	59.35%
Skin corrosion	-	0.9634	96.34%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6363	63.63%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5129	51.29%
skin sensitisation	-	0.8378	83.78%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.8330	83.30%
Acute Oral Toxicity (c)	III	0.6692	66.92%
Estrogen receptor binding	-	0.6777	67.77%
Androgen receptor binding	+	0.5495	54.95%
Thyroid receptor binding	-	0.5991	59.91%
Glucocorticoid receptor binding	-	0.5077	50.77%
Aromatase binding	-	0.7988	79.88%
PPAR gamma	-	0.6077	60.77%
Honey bee toxicity	-	0.9414	94.14%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9687	96.87%

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	88.93%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.81%	91.11%
CHEMBL1871	P10275	Androgen Receptor	80.85%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100927704
• LOTUS: LTS0170420
• wikiData: Q77383755