[(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate

Details

• Internal ID: 145dc1bd-ce67-4649-89ff-711fa1cd0a3c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate
• InChI: InChI=1S/C20H32O4/c1-16(7-5-9-18(3)14-21)11-12-24-20(23)13-17(2)8-6-10-19(4)15-22/h9-10,14-17H,5-8,11-13H2,1-4H3/b18-9+,19-10+/t16-,17-/m0/s1
• InChI Key: SOBOYKNHEAFZOH-FUXIIWMQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.43
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9811	98.11%
Caco-2	+	0.7017	70.17%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7881	78.81%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9165	91.65%
P-glycoprotein inhibitior	-	0.4592	45.92%
P-glycoprotein substrate	-	0.8088	80.88%
CYP3A4 substrate	+	0.5065	50.65%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.9047	90.47%
CYP3A4 inhibition	-	0.8211	82.11%
CYP2C9 inhibition	-	0.8722	87.22%
CYP2C19 inhibition	-	0.8939	89.39%
CYP2D6 inhibition	-	0.9218	92.18%
CYP1A2 inhibition	-	0.7968	79.68%
CYP2C8 inhibition	-	0.9530	95.30%
CYP inhibitory promiscuity	-	0.8083	80.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6523	65.23%
Carcinogenicity (trinary)	Non-required	0.6574	65.74%
Eye corrosion	-	0.6505	65.05%
Eye irritation	-	0.8437	84.37%
Skin irritation	+	0.5600	56.00%
Skin corrosion	-	0.9935	99.35%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8619	86.19%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8114	81.14%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6715	67.15%
Acute Oral Toxicity (c)	IV	0.6098	60.98%
Estrogen receptor binding	-	0.5421	54.21%
Androgen receptor binding	-	0.7677	76.77%
Thyroid receptor binding	+	0.5811	58.11%
Glucocorticoid receptor binding	-	0.5072	50.72%
Aromatase binding	-	0.6715	67.15%
PPAR gamma	-	0.5276	52.76%
Honey bee toxicity	-	0.8632	86.32%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9917	99.17%

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	94.35%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.66%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.16%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.79%	89.34%
CHEMBL2581	P07339	Cathepsin D	85.95%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.57%	97.29%
CHEMBL340	P08684	Cytochrome P450 3A4	80.91%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.86%	89.50%

Plants that contains it

• Chamaecyparis obtusa

Cross-Links

• PubChem: 12047373
• LOTUS: LTS0021820
• wikiData: Q105256831