4-(Hydroxymethyl)-1-propan-2-ylcyclohex-3-en-1-ol

Details

• Internal ID: 5cd1f9f0-d69b-49df-a7e1-78e07f4cb18a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 4-(hydroxymethyl)-1-propan-2-ylcyclohex-3-en-1-ol
• SMILES (Canonical): CC(C)C1(CCC(=CC1)CO)O
• SMILES (Isomeric): CC(C)C1(CCC(=CC1)CO)O
• InChI: InChI=1S/C10H18O2/c1-8(2)10(12)5-3-9(7-11)4-6-10/h3,8,11-12H,4-7H2,1-2H3
• InChI Key: GSEDQEXTVARKJC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.48
• H-Bond Acceptor: 2
• 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	+	0.9930	99.30%
Caco-2	+	0.8740	87.40%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6719	67.19%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.9490	94.90%
OATP1B3 inhibitior	+	0.9617	96.17%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6135	61.35%
BSEP inhibitior	-	0.9104	91.04%
P-glycoprotein inhibitior	-	0.9810	98.10%
P-glycoprotein substrate	-	0.8692	86.92%
CYP3A4 substrate	-	0.6362	63.62%
CYP2C9 substrate	-	0.7836	78.36%
CYP2D6 substrate	-	0.7868	78.68%
CYP3A4 inhibition	-	0.8769	87.69%
CYP2C9 inhibition	-	0.8291	82.91%
CYP2C19 inhibition	-	0.8345	83.45%
CYP2D6 inhibition	-	0.8663	86.63%
CYP1A2 inhibition	-	0.8252	82.52%
CYP2C8 inhibition	-	0.9734	97.34%
CYP inhibitory promiscuity	-	0.8254	82.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9028	90.28%
Carcinogenicity (trinary)	Non-required	0.6676	66.76%
Eye corrosion	-	0.9432	94.32%
Eye irritation	+	0.8771	87.71%
Skin irritation	-	0.7518	75.18%
Skin corrosion	-	0.9757	97.57%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6874	68.74%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5101	51.01%
skin sensitisation	+	0.7460	74.60%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6238	62.38%
Acute Oral Toxicity (c)	III	0.8846	88.46%
Estrogen receptor binding	-	0.9413	94.13%
Androgen receptor binding	-	0.7599	75.99%
Thyroid receptor binding	-	0.8901	89.01%
Glucocorticoid receptor binding	-	0.7137	71.37%
Aromatase binding	-	0.7868	78.68%
PPAR gamma	-	0.8394	83.94%
Honey bee toxicity	-	0.9766	97.66%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.7391	73.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.38%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.89%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.67%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.51%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.43%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	86.02%	95.93%
CHEMBL4208	P20618	Proteasome component C5	84.77%	90.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.04%	97.79%

Plants that contains it

• Boswellia sacra

Cross-Links

• PubChem: 73102432
• LOTUS: LTS0003355
• wikiData: Q105017063