3,4-Bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one

Details

• Internal ID: 00c1187b-1d57-40ca-8f20-3d7783ad73b4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
• SMILES (Canonical): CC1(CC(=O)C=C(C1CO)CO)C
• SMILES (Isomeric): CC1(CC(=O)C=C(C1CO)CO)C
• InChI: InChI=1S/C10H16O3/c1-10(2)4-8(13)3-7(5-11)9(10)6-12/h3,9,11-12H,4-6H2,1-2H3
• InChI Key: JPFJQHYDGYXING-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.51
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	+	0.7176	71.76%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8655	86.55%
OATP2B1 inhibitior	-	0.8439	84.39%
OATP1B1 inhibitior	+	0.9157	91.57%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7593	75.93%
BSEP inhibitior	-	0.8967	89.67%
P-glycoprotein inhibitior	-	0.9797	97.97%
P-glycoprotein substrate	-	0.9114	91.14%
CYP3A4 substrate	-	0.5638	56.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8869	88.69%
CYP3A4 inhibition	-	0.8112	81.12%
CYP2C9 inhibition	-	0.8554	85.54%
CYP2C19 inhibition	-	0.8191	81.91%
CYP2D6 inhibition	-	0.8655	86.55%
CYP1A2 inhibition	-	0.8347	83.47%
CYP2C8 inhibition	-	0.9740	97.40%
CYP inhibitory promiscuity	-	0.8404	84.04%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7980	79.80%
Carcinogenicity (trinary)	Non-required	0.6026	60.26%
Eye corrosion	-	0.9720	97.20%
Eye irritation	+	0.7449	74.49%
Skin irritation	-	0.7770	77.70%
Skin corrosion	-	0.9670	96.70%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7164	71.64%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.5384	53.84%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6521	65.21%
Acute Oral Toxicity (c)	III	0.7169	71.69%
Estrogen receptor binding	-	0.9582	95.82%
Androgen receptor binding	-	0.6712	67.12%
Thyroid receptor binding	-	0.8754	87.54%
Glucocorticoid receptor binding	-	0.8354	83.54%
Aromatase binding	-	0.8936	89.36%
PPAR gamma	-	0.8570	85.70%
Honey bee toxicity	-	0.9654	96.54%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9729	97.29%

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	95.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.37%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.95%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.16%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.25%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.43%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.81%	100.00%

Plants that contains it

• Gardenia jasminoides

Cross-Links

• PubChem: 74348149
• LOTUS: LTS0052560
• wikiData: Q105132692