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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-hydroxyicosa-4,12-dienoate

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

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Internal ID ca7cf4fa-f524-4099-80c0-87d146f9eec8
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Other hydroxyeicosapolyenoic acids
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-hydroxyicosa-4,12-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H46O8/c1-2-3-4-13-16-20(28)17-14-11-9-7-5-6-8-10-12-15-18-22(29)34-26-25(32)24(31)23(30)21(19-27)33-26/h10,12,14,17,20-21,23-28,30-32H,2-9,11,13,15-16,18-19H2,1H3
InChI Key IQKISTNYFDXAGD-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H46O8
Molecular Weight 486.60 g/mol
Exact Mass 486.31926842 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 2.89
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-hydroxyicosa-4,12-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5518 55.18%
Caco-2 - 0.8560 85.60%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8230 82.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8061 80.61%
OATP1B3 inhibitior + 0.9085 90.85%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7792 77.92%
BSEP inhibitior + 0.6149 61.49%
P-glycoprotein inhibitior - 0.5275 52.75%
P-glycoprotein substrate - 0.8208 82.08%
CYP3A4 substrate + 0.5894 58.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8688 86.88%
CYP3A4 inhibition - 0.7335 73.35%
CYP2C9 inhibition - 0.9197 91.97%
CYP2C19 inhibition - 0.7506 75.06%
CYP2D6 inhibition - 0.9120 91.20%
CYP1A2 inhibition - 0.8628 86.28%
CYP2C8 inhibition - 0.7192 71.92%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7887 78.87%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9160 91.60%
Skin irritation - 0.6995 69.95%
Skin corrosion - 0.9603 96.03%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7677 76.77%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.8821 88.21%
skin sensitisation - 0.8483 84.83%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.6889 68.89%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7558 75.58%
Acute Oral Toxicity (c) III 0.5688 56.88%
Estrogen receptor binding + 0.6052 60.52%
Androgen receptor binding - 0.6054 60.54%
Thyroid receptor binding - 0.7093 70.93%
Glucocorticoid receptor binding - 0.6147 61.47%
Aromatase binding - 0.6662 66.62%
PPAR gamma - 0.4928 49.28%
Honey bee toxicity - 0.8735 87.35%
Biodegradation + 0.5750 57.50%
Crustacea aquatic toxicity + 0.5965 59.65%
Fish aquatic toxicity + 0.8747 87.47%

Targets

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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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.77% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.04% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.65% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.94% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.55% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.32% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 92.64% 92.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.89% 92.08%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.48% 85.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.75% 93.56%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 90.72% 82.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.97% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.98% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.87% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.82% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 88.64% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.26% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.64% 91.24%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.79% 91.81%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.49% 94.33%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.17% 92.32%
CHEMBL299 P17252 Protein kinase C alpha 84.38% 98.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.88% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.92% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 81.57% 91.19%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.09% 95.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.68% 98.75%

Plants that contains it

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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

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PubChem 162997219
LOTUS LTS0266863
wikiData Q104169013