cis-Piperitol, acetate

Details

• Internal ID: ff203049-dd51-4c2f-81a9-57f08eb8b182
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: [(1R,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate
• SMILES (Canonical): CC1=CC(C(CC1)C(C)C)OC(=O)C
• SMILES (Isomeric): CC1=C[C@@H]([C@@H](CC1)C(C)C)OC(=O)C
• InChI: InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h7-8,11-12H,5-6H2,1-4H3/t11-,12-/m0/s1
• InChI Key: NADGBBLSBLDJEH-RYUDHWBXSA-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: 2.70
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• SCHEMBL1172762
• NADGBBLSBLDJEH-RYUDHWBXSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8714	87.14%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7220	72.20%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9510	95.10%
OATP1B3 inhibitior	+	0.9278	92.78%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9588	95.88%
P-glycoprotein inhibitior	-	0.9557	95.57%
P-glycoprotein substrate	-	0.9266	92.66%
CYP3A4 substrate	-	0.5452	54.52%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.9443	94.43%
CYP2C9 inhibition	-	0.9065	90.65%
CYP2C19 inhibition	-	0.7026	70.26%
CYP2D6 inhibition	-	0.9048	90.48%
CYP1A2 inhibition	-	0.6878	68.78%
CYP2C8 inhibition	-	0.9631	96.31%
CYP inhibitory promiscuity	-	0.7483	74.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7181	71.81%
Carcinogenicity (trinary)	Non-required	0.5357	53.57%
Eye corrosion	-	0.8946	89.46%
Eye irritation	+	0.8837	88.37%
Skin irritation	+	0.7058	70.58%
Skin corrosion	-	0.9810	98.10%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6182	61.82%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.7634	76.34%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	-	0.6069	60.69%
Acute Oral Toxicity (c)	III	0.7740	77.40%
Estrogen receptor binding	-	0.8871	88.71%
Androgen receptor binding	-	0.7537	75.37%
Thyroid receptor binding	-	0.7755	77.55%
Glucocorticoid receptor binding	-	0.7721	77.21%
Aromatase binding	-	0.8998	89.98%
PPAR gamma	-	0.9048	90.48%
Honey bee toxicity	-	0.9274	92.74%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7055	70.55%
Fish aquatic toxicity	+	0.9803	98.03%

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	95.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.57%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.61%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.46%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.44%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.14%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.07%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.73%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.62%	97.09%

Plants that contains it

• Zanthoxylum bungeanum
• Zanthoxylum schinifolium

Cross-Links

• PubChem: 6427492
• NPASS: NPC272352