PlantaeDB Logo
Login Sign-up

2-(9R-(15Z-docosenoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 29246e3b-2dbc-49b2-9b60-50b0e4467af3
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name 2-[(Z,9R)-9-[(Z)-docos-15-enoyl]oxy-3-methyldec-2-enoyl]oxyethanesulfonic acid
SMILES (Canonical) CCCCCCC=CCCCCCCCCCCCCCC(=O)OC(C)CCCCCC(=CC(=O)OCCS(=O)(=O)O)C
SMILES (Isomeric) CCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](C)CCCCC/C(=C\C(=O)OCCS(=O)(=O)O)/C
InChI InChI=1S/C35H64O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-34(36)42-33(3)27-24-22-23-26-32(2)31-35(37)41-29-30-43(38,39)40/h9-10,31,33H,4-8,11-30H2,1-3H3,(H,38,39,40)/b10-9-,32-31-/t33-/m1/s1
InChI Key UVAQPIXHYOHSAY-XOTFYESOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H64O7S
Molecular Weight 628.90 g/mol
Exact Mass 628.43727555 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 12.10
Atomic LogP (AlogP) 9.84
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 30

Synonyms

Top
CHEBI:186390
LMFA07020002
2-[(Z,9R)-9-[(Z)-docos-15-enoyl]oxy-3-methyldec-2-enoyl]oxyethanesulonic acid

2D Structure

Top
2D Structure of 2-(9R-(15Z-docosenoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9144 91.44%
Caco-2 - 0.7803 78.03%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4614 46.14%
OATP2B1 inhibitior - 0.5716 57.16%
OATP1B1 inhibitior + 0.8682 86.82%
OATP1B3 inhibitior + 0.9386 93.86%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8776 87.76%
BSEP inhibitior + 0.9203 92.03%
P-glycoprotein inhibitior + 0.6769 67.69%
P-glycoprotein substrate - 0.5591 55.91%
CYP3A4 substrate + 0.6155 61.55%
CYP2C9 substrate - 0.5962 59.62%
CYP2D6 substrate - 0.8959 89.59%
CYP3A4 inhibition - 0.9416 94.16%
CYP2C9 inhibition - 0.7801 78.01%
CYP2C19 inhibition - 0.7215 72.15%
CYP2D6 inhibition - 0.8669 86.69%
CYP1A2 inhibition - 0.7827 78.27%
CYP2C8 inhibition - 0.6390 63.90%
CYP inhibitory promiscuity - 0.9062 90.62%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.6600 66.00%
Carcinogenicity (trinary) Non-required 0.6534 65.34%
Eye corrosion - 0.9385 93.85%
Eye irritation - 0.8335 83.35%
Skin irritation - 0.7480 74.80%
Skin corrosion - 0.7773 77.73%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3792 37.92%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.5217 52.17%
skin sensitisation - 0.5884 58.84%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity - 0.7556 75.56%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity + 0.4544 45.44%
Acute Oral Toxicity (c) III 0.6604 66.04%
Estrogen receptor binding + 0.7151 71.51%
Androgen receptor binding + 0.6258 62.58%
Thyroid receptor binding - 0.6321 63.21%
Glucocorticoid receptor binding + 0.6175 61.75%
Aromatase binding - 0.5735 57.35%
PPAR gamma - 0.5807 58.07%
Honey bee toxicity - 0.8896 88.96%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity + 0.8078 80.78%
Fish aquatic toxicity + 0.9906 99.06%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 97.95% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.12% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.75% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.64% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.70% 92.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.26% 96.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.66% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.65% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.20% 92.86%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.24% 95.71%
CHEMBL3401 O75469 Pregnane X receptor 87.75% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.52% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.49% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 87.17% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.46% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.38% 94.66%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.89% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 85.78% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.60% 96.90%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.37% 93.10%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.13% 91.81%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.55% 96.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.96% 94.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.08% 98.75%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.03% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.03% 96.00%
CHEMBL1829 O15379 Histone deacetylase 3 82.86% 95.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.47% 91.24%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.35% 92.32%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.01% 90.08%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.38% 97.21%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.30% 82.50%
CHEMBL255 P29275 Adenosine A2b receptor 80.18% 98.59%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

Top
PubChem 10261023
LOTUS LTS0008725
wikiData Q76415350