[2-Methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-enyl] 2-methylpropanoate

Details

• Internal ID: 35b2f07b-21ee-42de-b29f-875640843e7a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-enyl] 2-methylpropanoate
• SMILES (Canonical): CC1=CC=C(CC1)C(C)CCC=C(C)COC(=O)C(C)C
• SMILES (Isomeric): CC1=CC=C(CC1)C(C)CCC=C(C)COC(=O)C(C)C
• InChI: InChI=1S/C19H30O2/c1-14(2)19(20)21-13-16(4)7-6-8-17(5)18-11-9-15(3)10-12-18/h7,9,11,14,17H,6,8,10,12-13H2,1-5H3
• InChI Key: JAABKYCBTCTCDQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₂
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.224580195 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.21
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.7292	72.92%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6484	64.84%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9206	92.06%
OATP1B3 inhibitior	+	0.7891	78.91%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8115	81.15%
P-glycoprotein inhibitior	-	0.6523	65.23%
P-glycoprotein substrate	-	0.8517	85.17%
CYP3A4 substrate	+	0.5055	50.55%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8863	88.63%
CYP3A4 inhibition	-	0.9436	94.36%
CYP2C9 inhibition	-	0.8657	86.57%
CYP2C19 inhibition	-	0.8477	84.77%
CYP2D6 inhibition	-	0.9183	91.83%
CYP1A2 inhibition	-	0.7401	74.01%
CYP2C8 inhibition	-	0.9152	91.52%
CYP inhibitory promiscuity	-	0.6281	62.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7328	73.28%
Carcinogenicity (trinary)	Non-required	0.4984	49.84%
Eye corrosion	-	0.7384	73.84%
Eye irritation	-	0.7713	77.13%
Skin irritation	+	0.6353	63.53%
Skin corrosion	-	0.9948	99.48%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7144	71.44%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.6881	68.81%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.5071	50.71%
Acute Oral Toxicity (c)	III	0.8141	81.41%
Estrogen receptor binding	-	0.6806	68.06%
Androgen receptor binding	-	0.4864	48.64%
Thyroid receptor binding	-	0.4902	49.02%
Glucocorticoid receptor binding	+	0.5498	54.98%
Aromatase binding	-	0.7206	72.06%
PPAR gamma	-	0.5068	50.68%
Honey bee toxicity	-	0.8853	88.53%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	0.9967	99.67%

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	94.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.86%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.99%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.42%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.86%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.66%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.57%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	84.14%	94.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.56%	97.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.40%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.95%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.55%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.33%	94.45%

Plants that contains it

• Pulicaria gnaphalodes

Cross-Links

• PubChem: 163015814
• LOTUS: LTS0153826
• wikiData: Q105123620