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

Details

• Internal ID: 98604123-8358-4dca-9541-0dce271b4ad7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-enyl] 4-methylpentanoate
• SMILES (Canonical): CC1=CC=C(CC1)C(C)CCC=C(C)COC(=O)CCC(C)C
• SMILES (Isomeric): CC1=CC=C(CC1)C(C)CCC=C(C)COC(=O)CCC(C)C
• InChI: InChI=1S/C21H34O2/c1-16(2)9-14-21(22)23-15-18(4)7-6-8-19(5)20-12-10-17(3)11-13-20/h7,10,12,16,19H,6,8-9,11,13-15H2,1-5H3
• InChI Key: GYZWFKRGEXLHOG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₂
• Molecular Weight: 318.50 g/mol
• Exact Mass: 318.255880323 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.99
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7504	75.04%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6470	64.70%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9035	90.35%
OATP1B3 inhibitior	+	0.8192	81.92%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7607	76.07%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7611	76.11%
CYP3A4 substrate	+	0.5458	54.58%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8863	88.63%
CYP3A4 inhibition	-	0.9179	91.79%
CYP2C9 inhibition	-	0.9030	90.30%
CYP2C19 inhibition	-	0.8659	86.59%
CYP2D6 inhibition	-	0.9289	92.89%
CYP1A2 inhibition	-	0.7471	74.71%
CYP2C8 inhibition	-	0.8889	88.89%
CYP inhibitory promiscuity	-	0.6920	69.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7328	73.28%
Carcinogenicity (trinary)	Non-required	0.4952	49.52%
Eye corrosion	-	0.6827	68.27%
Eye irritation	-	0.8256	82.56%
Skin irritation	+	0.5308	53.08%
Skin corrosion	-	0.9954	99.54%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9120	91.20%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.6787	67.87%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.7327	73.27%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.6498	64.98%
Acute Oral Toxicity (c)	III	0.8147	81.47%
Estrogen receptor binding	-	0.7868	78.68%
Androgen receptor binding	-	0.6895	68.95%
Thyroid receptor binding	-	0.5225	52.25%
Glucocorticoid receptor binding	+	0.6748	67.48%
Aromatase binding	-	0.7436	74.36%
PPAR gamma	+	0.5671	56.71%
Honey bee toxicity	-	0.8698	86.98%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5855	58.55%
Fish aquatic toxicity	+	0.9926	99.26%

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	95.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.61%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.22%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.57%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.50%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.90%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.71%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.53%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.43%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.17%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.33%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.03%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.92%	96.00%

Plants that contains it

• Pulicaria gnaphalodes

Cross-Links

• PubChem: 162905706
• LOTUS: LTS0094853
• wikiData: Q105024281