[2-Hydroxy-2-(4-methylidenecyclohex-2-en-1-yl)propyl] acetate

Details

• Internal ID: d41ef385-9a65-44d3-addc-03f16a162ab9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: [2-hydroxy-2-(4-methylidenecyclohex-2-en-1-yl)propyl] acetate
• InChI: InChI=1S/C12H18O3/c1-9-4-6-11(7-5-9)12(3,14)8-15-10(2)13/h4,6,11,14H,1,5,7-8H2,2-3H3
• InChI Key: VVSMKHXGNJJTIF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	+	0.7016	70.16%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8839	88.39%
OATP2B1 inhibitior	-	0.8481	84.81%
OATP1B1 inhibitior	+	0.9360	93.60%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8697	86.97%
P-glycoprotein inhibitior	-	0.9791	97.91%
P-glycoprotein substrate	-	0.9019	90.19%
CYP3A4 substrate	+	0.5475	54.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8948	89.48%
CYP3A4 inhibition	-	0.7684	76.84%
CYP2C9 inhibition	-	0.7162	71.62%
CYP2C19 inhibition	-	0.8209	82.09%
CYP2D6 inhibition	-	0.9101	91.01%
CYP1A2 inhibition	-	0.8249	82.49%
CYP2C8 inhibition	-	0.8127	81.27%
CYP inhibitory promiscuity	-	0.8658	86.58%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.6075	60.75%
Eye corrosion	-	0.9445	94.45%
Eye irritation	-	0.6698	66.98%
Skin irritation	-	0.6646	66.46%
Skin corrosion	-	0.9774	97.74%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7112	71.12%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5144	51.44%
skin sensitisation	+	0.7033	70.33%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.6576	65.76%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6587	65.87%
Acute Oral Toxicity (c)	III	0.5123	51.23%
Estrogen receptor binding	-	0.6512	65.12%
Androgen receptor binding	-	0.8324	83.24%
Thyroid receptor binding	-	0.7938	79.38%
Glucocorticoid receptor binding	-	0.6061	60.61%
Aromatase binding	-	0.8494	84.94%
PPAR gamma	-	0.7354	73.54%
Honey bee toxicity	-	0.8893	88.93%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9858	98.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.69%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.08%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.94%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	89.34%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.37%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.08%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.68%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.60%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.47%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.32%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.07%	91.49%

Plants that contains it

• Carex unciniiformis
• Haplopappus remyanus

Cross-Links

• PubChem: 101415777
• LOTUS: LTS0053440
• wikiData: Q105348355