CID 86126799

Details

• Internal ID: 373d75dc-948f-4adc-90a5-1ffb3060bab5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 2-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohex-3-en-1-one
• SMILES (Canonical): CC(C=CC1(C=CCC(C1=O)(C)C)C)O
• SMILES (Isomeric): CC(C=CC1(C=CCC(C1=O)(C)C)C)O
• InChI: InChI=1S/C13H20O2/c1-10(14)6-9-13(4)8-5-7-12(2,3)11(13)15/h5-6,8-10,14H,7H2,1-4H3
• InChI Key: MGSBKWPNOWBJCU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.48
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.7488	74.88%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7354	73.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9138	91.38%
OATP1B3 inhibitior	+	0.9663	96.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8980	89.80%
P-glycoprotein inhibitior	-	0.9692	96.92%
P-glycoprotein substrate	-	0.9566	95.66%
CYP3A4 substrate	-	0.5781	57.81%
CYP2C9 substrate	-	0.8111	81.11%
CYP2D6 substrate	-	0.7555	75.55%
CYP3A4 inhibition	-	0.7963	79.63%
CYP2C9 inhibition	-	0.8936	89.36%
CYP2C19 inhibition	-	0.9096	90.96%
CYP2D6 inhibition	-	0.9044	90.44%
CYP1A2 inhibition	-	0.7465	74.65%
CYP2C8 inhibition	-	0.9727	97.27%
CYP inhibitory promiscuity	-	0.9035	90.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6857	68.57%
Carcinogenicity (trinary)	Non-required	0.6084	60.84%
Eye corrosion	+	0.5000	50.00%
Eye irritation	-	0.6435	64.35%
Skin irritation	+	0.7133	71.33%
Skin corrosion	-	0.8037	80.37%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9193	91.93%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5012	50.12%
skin sensitisation	+	0.9247	92.47%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.8571	85.71%
Nephrotoxicity	+	0.4798	47.98%
Acute Oral Toxicity (c)	III	0.8203	82.03%
Estrogen receptor binding	-	0.8885	88.85%
Androgen receptor binding	-	0.6824	68.24%
Thyroid receptor binding	-	0.6146	61.46%
Glucocorticoid receptor binding	-	0.7747	77.47%
Aromatase binding	-	0.8060	80.60%
PPAR gamma	-	0.8668	86.68%
Honey bee toxicity	-	0.8963	89.63%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6532	65.32%
Fish aquatic toxicity	+	0.8981	89.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	95.72%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.76%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.33%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.14%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.74%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.75%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	87.69%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.50%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	85.15%	91.49%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 86126799
• LOTUS: LTS0242426
• wikiData: Q105163541