3-Hepta-1,3-dienyl-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one

Details

• Internal ID: f9ffea93-00f1-45d1-ae58-ade3519cffd2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 3-hepta-1,3-dienyl-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one
• InChI: InChI=1S/C14H22O3/c1-2-3-4-5-6-7-11-8-12(16)9-14(17)13(11)10-15/h4-7,11-13,15-16H,2-3,8-10H2,1H3
• InChI Key: HBWFPUIBEDBVSO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₃
• Molecular Weight: 238.32 g/mol
• Exact Mass: 238.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	-	0.5903	59.03%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8210	82.10%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8955	89.55%
OATP1B3 inhibitior	+	0.9569	95.69%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7292	72.92%
BSEP inhibitior	-	0.7308	73.08%
P-glycoprotein inhibitior	-	0.9769	97.69%
P-glycoprotein substrate	-	0.7976	79.76%
CYP3A4 substrate	-	0.5221	52.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8341	83.41%
CYP3A4 inhibition	-	0.7137	71.37%
CYP2C9 inhibition	-	0.9038	90.38%
CYP2C19 inhibition	-	0.7841	78.41%
CYP2D6 inhibition	-	0.8374	83.74%
CYP1A2 inhibition	-	0.7361	73.61%
CYP2C8 inhibition	-	0.9290	92.90%
CYP inhibitory promiscuity	-	0.8802	88.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.7046	70.46%
Eye corrosion	-	0.9547	95.47%
Eye irritation	-	0.9225	92.25%
Skin irritation	-	0.6447	64.47%
Skin corrosion	-	0.9723	97.23%
Ames mutagenesis	-	0.5128	51.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5324	53.24%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5238	52.38%
skin sensitisation	-	0.7034	70.34%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.6180	61.80%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.6963	69.63%
Acute Oral Toxicity (c)	III	0.7682	76.82%
Estrogen receptor binding	-	0.7657	76.57%
Androgen receptor binding	+	0.6326	63.26%
Thyroid receptor binding	-	0.7434	74.34%
Glucocorticoid receptor binding	+	0.5534	55.34%
Aromatase binding	-	0.7233	72.33%
PPAR gamma	+	0.6490	64.90%
Honey bee toxicity	-	0.9138	91.38%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8277	82.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.83%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.83%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.83%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.49%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.72%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.38%	96.95%
CHEMBL226	P30542	Adenosine A1 receptor	85.55%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.83%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.50%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.41%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85222281
• LOTUS: LTS0185040
• wikiData: Q105108870