(1S,6R)-3-(ethoxymethyl)-6-propan-2-ylcyclohex-2-en-1-ol

Details

• Internal ID: 948f00f9-6e02-4e14-97f8-0bb9e1a5e97e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1S,6R)-3-(ethoxymethyl)-6-propan-2-ylcyclohex-2-en-1-ol
• SMILES (Canonical): CCOCC1=CC(C(CC1)C(C)C)O
• SMILES (Isomeric): CCOCC1=C[C@H]([C@H](CC1)C(C)C)O
• InChI: InChI=1S/C12H22O2/c1-4-14-8-10-5-6-11(9(2)3)12(13)7-10/h7,9,11-13H,4-6,8H2,1-3H3/t11-,12-/m1/s1
• InChI Key: YSMYZFVSWMMGCH-VXGBXAGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₂
• Molecular Weight: 198.30 g/mol
• Exact Mass: 198.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.38
• 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	+	0.9948	99.48%
Caco-2	+	0.7796	77.96%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7346	73.46%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9145	91.45%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.7941	79.41%
P-glycoprotein inhibitior	-	0.9645	96.45%
P-glycoprotein substrate	-	0.8703	87.03%
CYP3A4 substrate	-	0.5385	53.85%
CYP2C9 substrate	-	0.8094	80.94%
CYP2D6 substrate	-	0.7155	71.55%
CYP3A4 inhibition	-	0.8408	84.08%
CYP2C9 inhibition	-	0.8065	80.65%
CYP2C19 inhibition	-	0.6309	63.09%
CYP2D6 inhibition	-	0.7561	75.61%
CYP1A2 inhibition	-	0.6688	66.88%
CYP2C8 inhibition	-	0.9273	92.73%
CYP inhibitory promiscuity	-	0.7254	72.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6393	63.93%
Eye corrosion	-	0.9330	93.30%
Eye irritation	-	0.7302	73.02%
Skin irritation	-	0.7461	74.61%
Skin corrosion	-	0.9714	97.14%
Ames mutagenesis	-	0.7437	74.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.6428	64.28%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.5940	59.40%
Acute Oral Toxicity (c)	III	0.8008	80.08%
Estrogen receptor binding	-	0.9250	92.50%
Androgen receptor binding	-	0.7285	72.85%
Thyroid receptor binding	-	0.7305	73.05%
Glucocorticoid receptor binding	-	0.6800	68.00%
Aromatase binding	-	0.8844	88.44%
PPAR gamma	-	0.8180	81.80%
Honey bee toxicity	-	0.8941	89.41%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9667	96.67%

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	97.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.34%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.32%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.51%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	87.58%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.29%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.90%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.65%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.72%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.70%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.66%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.30%	97.23%

Plants that contains it

• Blumea axillaris

Cross-Links

• PubChem: 163195673
• LOTUS: LTS0144868
• wikiData: Q105359959