[(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: bf3196a8-4204-4482-b19c-016656365d20
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2Z,6E,10S)-10-hydroxy-2,10-dimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C19H30O3/c1-6-17(4)18(20)22-15-16(3)13-11-9-8-10-12-14-19(5,21)7-2/h6-8,10,13,21H,2,9,11-12,14-15H2,1,3-5H3/b10-8+,16-13-,17-6-/t19-/m1/s1
• InChI Key: LCAYDRNPXBOYQE-UVUWXFTHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₃
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.50
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	+	0.7509	75.09%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8101	81.01%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8803	88.03%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8086	80.86%
P-glycoprotein inhibitior	-	0.7425	74.25%
P-glycoprotein substrate	-	0.8663	86.63%
CYP3A4 substrate	+	0.5716	57.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8833	88.33%
CYP3A4 inhibition	-	0.7361	73.61%
CYP2C9 inhibition	-	0.7799	77.99%
CYP2C19 inhibition	-	0.8758	87.58%
CYP2D6 inhibition	-	0.9351	93.51%
CYP1A2 inhibition	-	0.7600	76.00%
CYP2C8 inhibition	-	0.7207	72.07%
CYP inhibitory promiscuity	-	0.9056	90.56%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6156	61.56%
Eye corrosion	-	0.8327	83.27%
Eye irritation	-	0.8428	84.28%
Skin irritation	+	0.5071	50.71%
Skin corrosion	-	0.9765	97.65%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8787	87.87%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6174	61.74%
skin sensitisation	+	0.5587	55.87%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.6147	61.47%
Acute Oral Toxicity (c)	III	0.6438	64.38%
Estrogen receptor binding	-	0.5935	59.35%
Androgen receptor binding	-	0.7332	73.32%
Thyroid receptor binding	+	0.6451	64.51%
Glucocorticoid receptor binding	-	0.4930	49.30%
Aromatase binding	+	0.5534	55.34%
PPAR gamma	+	0.7366	73.66%
Honey bee toxicity	-	0.6520	65.20%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9698	96.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	90.09%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.18%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.55%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.05%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.71%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.29%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.72%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.14%	98.95%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.72%	85.00%

Plants that contains it

• Ursinia serrata

Cross-Links

• PubChem: 163087966
• LOTUS: LTS0159841
• wikiData: Q105149732