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Bartoloside I

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 82436371-5691-46dc-97b4-a28d5fc9390a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name (2S,3R,4S,5R)-2-[2-(6-chlorododecyl)-5-(6,6-dichlorotridecyl)-3-hydroxyphenoxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H61Cl3O6/c1-3-5-7-9-16-22-36(38,39)23-17-11-12-18-27-24-30(40)29(21-15-10-14-20-28(37)19-13-8-6-4-2)32(25-27)45-35-34(43)33(42)31(41)26-44-35/h24-25,28,31,33-35,40-43H,3-23,26H2,1-2H3/t28?,31-,33+,34-,35+/m1/s1
InChI Key LWFZKXMCJDHBNJ-SLKDEOFASA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C36H61Cl3O6
Molecular Weight 696.20 g/mol
Exact Mass 694.353373 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 11.70
Atomic LogP (AlogP) 9.53
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 25

Synonyms

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CHEMBL4075217
DTXSID201046548

2D Structure

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2D Structure of Bartoloside I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7688 76.88%
Caco-2 - 0.8234 82.34%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8190 81.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8437 84.37%
OATP1B3 inhibitior + 0.8815 88.15%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8300 83.00%
P-glycoprotein inhibitior + 0.6801 68.01%
P-glycoprotein substrate + 0.6458 64.58%
CYP3A4 substrate + 0.6993 69.93%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8012 80.12%
CYP3A4 inhibition - 0.6782 67.82%
CYP2C9 inhibition - 0.7479 74.79%
CYP2C19 inhibition - 0.6780 67.80%
CYP2D6 inhibition - 0.8849 88.49%
CYP1A2 inhibition - 0.6602 66.02%
CYP2C8 inhibition + 0.7585 75.85%
CYP inhibitory promiscuity - 0.7547 75.47%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8287 82.87%
Carcinogenicity (trinary) Non-required 0.7241 72.41%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.7310 73.10%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.5632 56.32%
Human Ether-a-go-go-Related Gene inhibition + 0.7617 76.17%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7448 74.48%
skin sensitisation - 0.7835 78.35%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8888 88.88%
Acute Oral Toxicity (c) III 0.5265 52.65%
Estrogen receptor binding + 0.7282 72.82%
Androgen receptor binding + 0.6448 64.48%
Thyroid receptor binding - 0.5414 54.14%
Glucocorticoid receptor binding - 0.5246 52.46%
Aromatase binding + 0.5577 55.77%
PPAR gamma + 0.6008 60.08%
Honey bee toxicity - 0.8226 82.26%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6398 63.98%
Fish aquatic toxicity + 0.9893 98.93%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.62% 95.17%
CHEMBL2581 P07339 Cathepsin D 97.79% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 97.71% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.57% 91.11%
CHEMBL240 Q12809 HERG 95.21% 89.76%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.87% 99.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.38% 96.61%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.00% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.83% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 93.76% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.74% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.31% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.12% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.79% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.89% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.64% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.44% 89.00%
CHEMBL4581 P52732 Kinesin-like protein 1 87.99% 93.18%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.99% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.88% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.67% 96.90%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.53% 92.86%
CHEMBL5805 Q9NR97 Toll-like receptor 8 85.92% 96.25%
CHEMBL1914 P06276 Butyrylcholinesterase 84.99% 95.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.71% 95.34%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 84.41% 92.68%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.61% 92.32%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.55% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.46% 89.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.19% 93.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.85% 91.81%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.71% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.15% 92.94%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.13% 96.37%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.47% 95.50%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.87% 80.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.12% 97.21%

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 132582914
LOTUS LTS0256749
wikiData Q104246240