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[6-[4-(1,5-Dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl)butan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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 24b6ab1c-166d-4860-81e0-58c93f9d16f1
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name [6-[4-(1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl)butan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H36O12/c1-12(4-5-18-25(2)8-14(27)9-26(18,3)36-11-25)37-24-22(33)21(32)20(31)17(38-24)10-35-23(34)13-6-15(28)19(30)16(29)7-13/h6-7,12,17-18,20-22,24,28-33H,4-5,8-11H2,1-3H3
InChI Key VKWMVELOQBABEA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H36O12
Molecular Weight 540.60 g/mol
Exact Mass 540.22067658 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.73
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[4-(1,5-Dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl)butan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5596 55.96%
Caco-2 - 0.8584 85.84%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8055 80.55%
OATP2B1 inhibitior - 0.7181 71.81%
OATP1B1 inhibitior + 0.7545 75.45%
OATP1B3 inhibitior + 0.8776 87.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.8809 88.09%
P-glycoprotein inhibitior - 0.4822 48.22%
P-glycoprotein substrate - 0.5245 52.45%
CYP3A4 substrate + 0.6801 68.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8748 87.48%
CYP3A4 inhibition - 0.9128 91.28%
CYP2C9 inhibition - 0.8157 81.57%
CYP2C19 inhibition - 0.7930 79.30%
CYP2D6 inhibition - 0.9490 94.90%
CYP1A2 inhibition - 0.7960 79.60%
CYP2C8 inhibition + 0.5140 51.40%
CYP inhibitory promiscuity - 0.9407 94.07%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6397 63.97%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9184 91.84%
Skin irritation - 0.7677 76.77%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5767 57.67%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7325 73.25%
skin sensitisation - 0.9162 91.62%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7917 79.17%
Acute Oral Toxicity (c) I 0.3555 35.55%
Estrogen receptor binding + 0.7010 70.10%
Androgen receptor binding + 0.6187 61.87%
Thyroid receptor binding + 0.5785 57.85%
Glucocorticoid receptor binding + 0.6121 61.21%
Aromatase binding + 0.7232 72.32%
PPAR gamma + 0.6168 61.68%
Honey bee toxicity - 0.8156 81.56%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5750 57.50%
Fish aquatic toxicity + 0.9882 98.82%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.13% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 96.32% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.11% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.99% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.93% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 91.70% 92.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.03% 89.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.24% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.13% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.12% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.55% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.10% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.28% 97.25%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.06% 83.00%
CHEMBL3401 O75469 Pregnane X receptor 86.46% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.38% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.81% 85.31%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.72% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 85.60% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.31% 92.94%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.75% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.65% 86.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.64% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.63% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.56% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.46% 94.33%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.99% 80.33%
CHEMBL1951 P21397 Monoamine oxidase A 80.93% 91.49%

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.
Macaranga tanarius

Cross-Links

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PubChem 162957423
LOTUS LTS0078655
wikiData Q105288148