4-Hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one

Details

• Internal ID: 563ba1df-5214-4f2d-878b-28ac443933e4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
• SMILES (Canonical): CC1CC(C(CC1=O)C(=C)CCC=C(C)C)O
• SMILES (Isomeric): CC1CC(C(CC1=O)C(=C)CCC=C(C)C)O
• InChI: InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,12-13,15,17H,3,5,7-9H2,1-2,4H3
• InChI Key: QCVXGVVLXAANDD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.6050	60.50%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7961	79.61%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9131	91.31%
OATP1B3 inhibitior	+	0.9370	93.70%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7498	74.98%
P-glycoprotein inhibitior	-	0.9053	90.53%
P-glycoprotein substrate	-	0.8190	81.90%
CYP3A4 substrate	-	0.5113	51.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7752	77.52%
CYP3A4 inhibition	-	0.7067	70.67%
CYP2C9 inhibition	-	0.8718	87.18%
CYP2C19 inhibition	-	0.8108	81.08%
CYP2D6 inhibition	-	0.9053	90.53%
CYP1A2 inhibition	-	0.8053	80.53%
CYP2C8 inhibition	-	0.9572	95.72%
CYP inhibitory promiscuity	-	0.8362	83.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.6923	69.23%
Eye corrosion	-	0.9520	95.20%
Eye irritation	+	0.5471	54.71%
Skin irritation	+	0.5719	57.19%
Skin corrosion	-	0.9583	95.83%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6071	60.71%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6369	63.69%
skin sensitisation	+	0.7526	75.26%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.7085	70.85%
Acute Oral Toxicity (c)	III	0.7333	73.33%
Estrogen receptor binding	-	0.8270	82.70%
Androgen receptor binding	-	0.6252	62.52%
Thyroid receptor binding	-	0.6573	65.73%
Glucocorticoid receptor binding	-	0.4680	46.80%
Aromatase binding	-	0.8085	80.85%
PPAR gamma	-	0.5609	56.09%
Honey bee toxicity	-	0.7668	76.68%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9881	98.81%

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	94.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.82%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	86.91%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.69%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.01%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.26%	89.34%
CHEMBL1902	P62942	FK506-binding protein 1A	80.74%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.56%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.35%	97.09%

Plants that contains it

• Cryptomeria japonica

Cross-Links

• PubChem: 74337006
• LOTUS: LTS0262761
• wikiData: Q105145675