(3-Hydroxy-6-oxo-4-propan-2-ylcyclohexen-1-yl)methyl 2-methylbut-2-enoate

Details

• Internal ID: e5bcaa6f-f9e0-41d0-94eb-63326ba923fa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (3-hydroxy-6-oxo-4-propan-2-ylcyclohexen-1-yl)methyl 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC1=CC(C(CC1=O)C(C)C)O
• SMILES (Isomeric): CC=C(C)C(=O)OCC1=CC(C(CC1=O)C(C)C)O
• InChI: InChI=1S/C15H22O4/c1-5-10(4)15(18)19-8-11-6-14(17)12(9(2)3)7-13(11)16/h5-6,9,12,14,17H,7-8H2,1-4H3
• InChI Key: MYFCOXMJJHPXNV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 4
• 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	+	0.9786	97.86%
Caco-2	+	0.6256	62.56%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.9367	93.67%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8962	89.62%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6432	64.32%
P-glycoprotein inhibitior	-	0.9305	93.05%
P-glycoprotein substrate	-	0.8317	83.17%
CYP3A4 substrate	+	0.5252	52.52%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8976	89.76%
CYP3A4 inhibition	-	0.7751	77.51%
CYP2C9 inhibition	-	0.7272	72.72%
CYP2C19 inhibition	-	0.7325	73.25%
CYP2D6 inhibition	-	0.8232	82.32%
CYP1A2 inhibition	-	0.7925	79.25%
CYP2C8 inhibition	-	0.9156	91.56%
CYP inhibitory promiscuity	-	0.8418	84.18%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8063	80.63%
Carcinogenicity (trinary)	Non-required	0.6789	67.89%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.9386	93.86%
Skin irritation	-	0.7431	74.31%
Skin corrosion	-	0.9768	97.68%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5769	57.69%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5023	50.23%
skin sensitisation	-	0.6514	65.14%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.5770	57.70%
Acute Oral Toxicity (c)	III	0.5387	53.87%
Estrogen receptor binding	-	0.8041	80.41%
Androgen receptor binding	-	0.7276	72.76%
Thyroid receptor binding	-	0.8027	80.27%
Glucocorticoid receptor binding	-	0.6999	69.99%
Aromatase binding	-	0.7238	72.38%
PPAR gamma	-	0.8176	81.76%
Honey bee toxicity	-	0.7639	76.39%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9893	98.93%

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	97.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.00%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.65%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.52%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.41%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.31%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.89%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.33%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	82.38%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.68%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.68%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.42%	95.89%

Plants that contains it

• Blumea axillaris

Cross-Links

• PubChem: 163024045
• LOTUS: LTS0094417
• wikiData: Q105174862