PlantaeDB Logo
Login Sign-up

6-[3-Hydroxy-5-(2-methylbutanoyloxy)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic 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 8a743dca-9d6c-477b-94a9-28503cc91d7f
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name 6-[3-hydroxy-5-(2-methylbutanoyloxy)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H42O13/c1-6-13(3)23(34)36-16-12-35-24(39-26(5,7-2)10-8-9-14(4)22(32)33)20(31)21(16)38-25-19(30)18(29)17(28)15(11-27)37-25/h7,9,13,15-21,24-25,27-31H,2,6,8,10-12H2,1,3-5H3,(H,32,33)
InChI Key GNYMPFHKNUOPMB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H42O13
Molecular Weight 562.60 g/mol
Exact Mass 562.26254139 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.38
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 6-[3-Hydroxy-5-(2-methylbutanoyloxy)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5602 56.02%
Caco-2 - 0.8486 84.86%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8080 80.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8243 82.43%
OATP1B3 inhibitior + 0.8416 84.16%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7026 70.26%
BSEP inhibitior + 0.7824 78.24%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.6271 62.71%
CYP3A4 substrate + 0.6751 67.51%
CYP2C9 substrate - 0.8002 80.02%
CYP2D6 substrate - 0.9002 90.02%
CYP3A4 inhibition - 0.7038 70.38%
CYP2C9 inhibition - 0.8104 81.04%
CYP2C19 inhibition - 0.8232 82.32%
CYP2D6 inhibition - 0.9258 92.58%
CYP1A2 inhibition - 0.8687 86.87%
CYP2C8 inhibition + 0.5106 51.06%
CYP inhibitory promiscuity - 0.8779 87.79%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6605 66.05%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9347 93.47%
Skin irritation - 0.6607 66.07%
Skin corrosion - 0.9373 93.73%
Ames mutagenesis + 0.5046 50.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6735 67.35%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6017 60.17%
skin sensitisation - 0.8674 86.74%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9040 90.40%
Acute Oral Toxicity (c) III 0.6997 69.97%
Estrogen receptor binding + 0.6866 68.66%
Androgen receptor binding - 0.4921 49.21%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5547 55.47%
Aromatase binding + 0.6553 65.53%
PPAR gamma + 0.6248 62.48%
Honey bee toxicity - 0.6286 62.86%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9266 92.66%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.89% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.49% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.84% 96.47%
CHEMBL2581 P07339 Cathepsin D 95.74% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 94.29% 98.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.88% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.44% 96.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.31% 97.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.89% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 87.54% 92.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.27% 82.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.73% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.75% 97.29%
CHEMBL220 P22303 Acetylcholinesterase 85.19% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 85.06% 91.19%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.02% 95.71%
CHEMBL226 P30542 Adenosine A1 receptor 84.49% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.01% 97.09%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 83.41% 97.88%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.38% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.54% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 82.34% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.93% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.77% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.15% 96.90%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.90% 92.78%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.86% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.56% 93.00%

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.
Gymnocladus chinensis

Cross-Links

Top
PubChem 124827
LOTUS LTS0159620
wikiData Q105013471