3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate

Details

• Internal ID: 74cdafe7-758d-4612-9e28-c3f9928d3aed
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
• InChI: InChI=1S/C20H36O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9-10,18-19H,7-8,11-15H2,1-6H3
• InChI Key: HUZXZYWMBWQTNX-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₂
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.271530387 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 6.07
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• 3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate
• EINECS 280-025-3
• citronellyl citronellate
• SCHEMBL13176163
• HUZXZYWMBWQTNX-UHFFFAOYSA-N
• DTXSID001002877
• 3,7-DIMETHYLOCT-6-EN-1-YL 3,7-DIMETHYLOCT-6-ENOATE
• 6-Octenoic acid, 3,7-dimethyl-, 3,7-dimethyl-6-octenyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.8422	84.22%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6356	63.56%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9415	94.15%
OATP1B3 inhibitior	+	0.8727	87.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6619	66.19%
P-glycoprotein inhibitior	-	0.7234	72.34%
P-glycoprotein substrate	-	0.9093	90.93%
CYP3A4 substrate	-	0.5312	53.12%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.9476	94.76%
CYP2C9 inhibition	-	0.9170	91.70%
CYP2C19 inhibition	-	0.8966	89.66%
CYP2D6 inhibition	-	0.9447	94.47%
CYP1A2 inhibition	-	0.7506	75.06%
CYP2C8 inhibition	-	0.9767	97.67%
CYP inhibitory promiscuity	-	0.7726	77.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5357	53.57%
Eye corrosion	+	0.7683	76.83%
Eye irritation	-	0.5776	57.76%
Skin irritation	+	0.7332	73.32%
Skin corrosion	-	0.9929	99.29%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8288	82.88%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.7430	74.30%
Acute Oral Toxicity (c)	III	0.5637	56.37%
Estrogen receptor binding	-	0.6882	68.82%
Androgen receptor binding	-	0.7710	77.10%
Thyroid receptor binding	+	0.5932	59.32%
Glucocorticoid receptor binding	-	0.6584	65.84%
Aromatase binding	-	0.8006	80.06%
PPAR gamma	-	0.6723	67.23%
Honey bee toxicity	-	0.8625	86.25%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9804	98.04%

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	93.54%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.33%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.37%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.63%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.44%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	84.75%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	82.10%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.24%	96.47%
CHEMBL202	P00374	Dihydrofolate reductase	80.92%	89.92%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.84%	89.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.33%	94.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.26%	97.29%

Plants that contains it

• Pelargonium vitifolium

Cross-Links

• PubChem: 3086155
• LOTUS: LTS0255307
• wikiData: Q82997212