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Bartoloside F

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 faadd6b9-e038-4225-ad21-55369205accb
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-chlorotetradecyl)-3-hydroxyphenoxy]oxane-3,4,5-triol
SMILES (Canonical) CCCCCCCCC(CCCCCC1=CC(=C(C(=C1)OC2C(C(C(CO2)O)O)O)CCCCCC(CCCCCC)Cl)O)Cl
SMILES (Isomeric) CCCCCCCCC(CCCCCC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)CCCCCC(CCCCCC)Cl)O)Cl
InChI InChI=1S/C37H64Cl2O6/c1-3-5-7-9-10-15-21-30(39)22-16-11-13-19-28-25-32(40)31(24-18-12-17-23-29(38)20-14-8-6-4-2)34(26-28)45-37-36(43)35(42)33(41)27-44-37/h25-26,29-30,33,35-37,40-43H,3-24,27H2,1-2H3/t29?,30?,33-,35+,36-,37+/m1/s1
InChI Key IWIZOMWAHIZTOM-ZQWJTRQNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H64Cl2O6
Molecular Weight 675.80 g/mol
Exact Mass 674.4079951 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 11.70
Atomic LogP (AlogP) 9.35
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 26

Synonyms

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CHEMBL4085908
DTXSID701335510

2D Structure

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2D Structure of Bartoloside F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8340 83.40%
Caco-2 - 0.8293 82.93%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8059 80.59%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8619 86.19%
OATP1B3 inhibitior + 0.8807 88.07%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8659 86.59%
P-glycoprotein inhibitior + 0.6706 67.06%
P-glycoprotein substrate + 0.5562 55.62%
CYP3A4 substrate + 0.6848 68.48%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8012 80.12%
CYP3A4 inhibition - 0.6256 62.56%
CYP2C9 inhibition - 0.7654 76.54%
CYP2C19 inhibition - 0.6630 66.30%
CYP2D6 inhibition - 0.8648 86.48%
CYP1A2 inhibition - 0.6082 60.82%
CYP2C8 inhibition + 0.6814 68.14%
CYP inhibitory promiscuity - 0.7097 70.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8287 82.87%
Carcinogenicity (trinary) Non-required 0.7361 73.61%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9166 91.66%
Skin irritation - 0.7360 73.60%
Skin corrosion - 0.9237 92.37%
Ames mutagenesis - 0.5932 59.32%
Human Ether-a-go-go-Related Gene inhibition + 0.7963 79.63%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7165 71.65%
skin sensitisation - 0.7497 74.97%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8751 87.51%
Acute Oral Toxicity (c) III 0.5374 53.74%
Estrogen receptor binding + 0.7540 75.40%
Androgen receptor binding + 0.5998 59.98%
Thyroid receptor binding - 0.5516 55.16%
Glucocorticoid receptor binding - 0.5143 51.43%
Aromatase binding + 0.5817 58.17%
PPAR gamma + 0.6217 62.17%
Honey bee toxicity - 0.8489 84.89%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6301 63.01%
Fish aquatic toxicity + 0.9894 98.94%

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 98.34% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.19% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 97.94% 89.63%
CHEMBL2581 P07339 Cathepsin D 97.79% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.82% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.69% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.34% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.34% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.93% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.37% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.19% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 90.16% 94.73%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.11% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.03% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.32% 96.95%
CHEMBL5805 Q9NR97 Toll-like receptor 8 87.22% 96.25%
CHEMBL240 Q12809 HERG 86.53% 89.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.17% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.08% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.00% 95.89%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.00% 92.32%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.59% 95.34%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.41% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.00% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.98% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.86% 93.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.85% 91.81%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.33% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.56% 86.33%
CHEMBL4581 P52732 Kinesin-like protein 1 80.76% 93.18%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.21% 89.62%

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 132582909
LOTUS LTS0207007
wikiData Q104246227