Terpinen-4-ol acetate

Details

• Internal ID: 5b0fe62a-732a-4fe5-9189-143df93f6b5c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [4,6,6-trimethyl-3-[2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)-3-bicyclo[3.1.1]hept-1-enyl]-2-bicyclo[3.1.1]hept-4-enyl] acetate
• SMILES (Canonical): CC1=C2CC(C2(C)C)CC1C3(CC4CC(=C3C)C4(C)C)C5C(C6CC(=C5C)C6(C)C)OC(=O)C
• SMILES (Isomeric): CC1=C2CC(C2(C)C)CC1C3(CC4CC(=C3C)C4(C)C)C5C(C6CC(=C5C)C6(C)C)OC(=O)C
• InChI: InChI=1S/C32H46O2/c1-16-22-11-20(29(22,5)6)12-24(16)32(15-21-13-25(18(32)3)30(21,7)8)27-17(2)23-14-26(31(23,9)10)28(27)34-19(4)33/h20-21,24,26-28H,11-15H2,1-10H3
• InChI Key: BRGJFCICCOEPPB-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₆O₂
• Molecular Weight: 462.70 g/mol
• Exact Mass: 462.349780706 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 8.05
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• SCHEMBL3700863
• Q67880175

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5324	53.24%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8369	83.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8896	88.96%
OATP1B3 inhibitior	+	0.9054	90.54%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7914	79.14%
P-glycoprotein inhibitior	+	0.7034	70.34%
P-glycoprotein substrate	-	0.7399	73.99%
CYP3A4 substrate	+	0.6518	65.18%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.8771	87.71%
CYP3A4 inhibition	-	0.8910	89.10%
CYP2C9 inhibition	-	0.7155	71.55%
CYP2C19 inhibition	+	0.7264	72.64%
CYP2D6 inhibition	-	0.9403	94.03%
CYP1A2 inhibition	-	0.8370	83.70%
CYP2C8 inhibition	-	0.6352	63.52%
CYP inhibitory promiscuity	-	0.6597	65.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7656	76.56%
Carcinogenicity (trinary)	Non-required	0.4482	44.82%
Eye corrosion	-	0.9763	97.63%
Eye irritation	-	0.7767	77.67%
Skin irritation	-	0.6378	63.78%
Skin corrosion	-	0.9879	98.79%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6093	60.93%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.5957	59.57%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6336	63.36%
Acute Oral Toxicity (c)	III	0.7781	77.81%
Estrogen receptor binding	+	0.7771	77.71%
Androgen receptor binding	+	0.6582	65.82%
Thyroid receptor binding	+	0.6323	63.23%
Glucocorticoid receptor binding	+	0.7170	71.70%
Aromatase binding	+	0.5796	57.96%
PPAR gamma	+	0.7263	72.63%
Honey bee toxicity	-	0.6813	68.13%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.51%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.52%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.29%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.91%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.58%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	84.27%	91.19%
CHEMBL2581	P07339	Cathepsin D	82.94%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.67%	95.56%

Plants that contains it

• Achillea abrotanoides
• Aloysia trifida
• Caesulia axillaris
• Croton eluteria
• Curcuma pierreana
• Hedeoma mandoniana
• Helichrysum italicum subsp. picardii
• Mesosphaerum suaveolens
• Persea americana
• Thuja occidentalis
• Thymus pastoralis
• Vitex negundo

Cross-Links

• PubChem: 68749986
• LOTUS: LTS0107905
• wikiData: Q67880175