[(2R)-9-methyl-2-[(2E)-6-methylhepta-2,5-dien-2-yl]-5-methylidenedec-8-enyl] acetate

Details

• Internal ID: 076b9c6e-e28d-462c-9f42-a81fb04bc3d7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(2R)-9-methyl-2-[(2E)-6-methylhepta-2,5-dien-2-yl]-5-methylidenedec-8-enyl] acetate
• InChI: InChI=1S/C22H36O2/c1-17(2)10-8-12-19(5)14-15-22(16-24-21(7)23)20(6)13-9-11-18(3)4/h10-11,13,22H,5,8-9,12,14-16H2,1-4,6-7H3/b20-13+/t22-/m0/s1
• InChI Key: MVDJPWRUBBCPLX-IMEWXKHHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₂
• Molecular Weight: 332.50 g/mol
• Exact Mass: 332.271530387 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.40
• Atomic LogP (AlogP): 6.55
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.6979	69.79%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6395	63.95%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8994	89.94%
OATP1B3 inhibitior	+	0.8957	89.57%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8593	85.93%
P-glycoprotein inhibitior	-	0.4792	47.92%
P-glycoprotein substrate	-	0.8933	89.33%
CYP3A4 substrate	+	0.5130	51.30%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.9354	93.54%
CYP2C9 inhibition	-	0.8769	87.69%
CYP2C19 inhibition	-	0.8566	85.66%
CYP2D6 inhibition	-	0.9291	92.91%
CYP1A2 inhibition	-	0.7638	76.38%
CYP2C8 inhibition	-	0.9388	93.88%
CYP inhibitory promiscuity	-	0.7165	71.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.5978	59.78%
Eye corrosion	+	0.7591	75.91%
Eye irritation	-	0.7436	74.36%
Skin irritation	+	0.8489	84.89%
Skin corrosion	-	0.9922	99.22%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8127	81.27%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.5541	55.41%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5498	54.98%
Acute Oral Toxicity (c)	III	0.6857	68.57%
Estrogen receptor binding	-	0.5745	57.45%
Androgen receptor binding	-	0.8135	81.35%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5323	53.23%
Aromatase binding	-	0.5760	57.60%
PPAR gamma	+	0.5433	54.33%
Honey bee toxicity	-	0.7273	72.73%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9914	99.14%

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	93.05%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.79%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.81%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.80%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.07%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.35%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.14%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	83.74%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.31%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163035041
• LOTUS: LTS0051034
• wikiData: Q105172945