[(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] acetate

Details

• Internal ID: f2b10489-8a04-4e92-8073-daca04d4f767
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: [(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] acetate
• SMILES (Canonical): CC1CCC(C(C1)OC(=O)C)C(=C)C
• SMILES (Isomeric): C[C@@H]1CC[C@H]([C@H](C1)OC(=O)C)C(=C)C
• InChI: InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12+/m1/s1
• InChI Key: HLHIVJRLODSUCI-USWWRNFRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8275	82.75%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7123	71.23%
OATP2B1 inhibitior	-	0.8490	84.90%
OATP1B1 inhibitior	+	0.9619	96.19%
OATP1B3 inhibitior	+	0.9140	91.40%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9673	96.73%
P-glycoprotein inhibitior	-	0.9535	95.35%
P-glycoprotein substrate	-	0.9141	91.41%
CYP3A4 substrate	-	0.5086	50.86%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.7626	76.26%
CYP2C9 inhibition	-	0.9516	95.16%
CYP2C19 inhibition	-	0.6473	64.73%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.7554	75.54%
CYP2C8 inhibition	-	0.9453	94.53%
CYP inhibitory promiscuity	-	0.8782	87.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7771	77.71%
Carcinogenicity (trinary)	Non-required	0.5667	56.67%
Eye corrosion	-	0.8726	87.26%
Eye irritation	+	0.9610	96.10%
Skin irritation	+	0.5709	57.09%
Skin corrosion	-	0.9948	99.48%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6999	69.99%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.5963	59.63%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.5892	58.92%
Acute Oral Toxicity (c)	III	0.8119	81.19%
Estrogen receptor binding	-	0.7914	79.14%
Androgen receptor binding	-	0.8473	84.73%
Thyroid receptor binding	-	0.6563	65.63%
Glucocorticoid receptor binding	-	0.6928	69.28%
Aromatase binding	-	0.8319	83.19%
PPAR gamma	-	0.8456	84.56%
Honey bee toxicity	-	0.7655	76.55%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7155	71.55%
Fish aquatic toxicity	+	0.9947	99.47%

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	94.90%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.19%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	90.61%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.56%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.50%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.74%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.32%	95.89%

Plants that contains it

• Wurfbainia neoaurantiaca

Cross-Links

• PubChem: 14038452
• NPASS: NPC256157