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Ballotetroside

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 48346d6a-40df-42a8-8e83-a1678da986bf
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H52O23/c1-16-26(47)28(49)33(62-35-29(50)27(48)23(45)12-55-35)37(58-16)61-32-30(51)36(54-9-8-18-3-6-20(42)22(44)11-18)59-24(13-56-38-34(52)39(53,14-40)15-57-38)31(32)60-25(46)7-4-17-2-5-19(41)21(43)10-17/h2-7,10-11,16,23-24,26-38,40-45,47-53H,8-9,12-15H2,1H3/b7-4+/t16-,23-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37?,38+,39+/m0/s1
InChI Key NPVUMVVTBDKDDD-TXEQUVPISA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C39H52O23
Molecular Weight 888.80 g/mol
Exact Mass 888.28993790 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP -3.30
Atomic LogP (AlogP) -4.09
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 15

Synonyms

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CHEMBL449150
BDBM50269677

2D Structure

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2D Structure of Ballotetroside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8907 89.07%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.9286 92.86%
Subcellular localzation Mitochondria 0.8432 84.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8654 86.54%
OATP1B3 inhibitior + 0.9510 95.10%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9169 91.69%
P-glycoprotein inhibitior + 0.6413 64.13%
P-glycoprotein substrate + 0.6721 67.21%
CYP3A4 substrate + 0.7210 72.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8726 87.26%
CYP3A4 inhibition - 0.9004 90.04%
CYP2C9 inhibition - 0.8424 84.24%
CYP2C19 inhibition - 0.8421 84.21%
CYP2D6 inhibition - 0.8937 89.37%
CYP1A2 inhibition - 0.8662 86.62%
CYP2C8 inhibition + 0.7724 77.24%
CYP inhibitory promiscuity - 0.8212 82.12%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5981 59.81%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9110 91.10%
Skin irritation - 0.8084 80.84%
Skin corrosion - 0.9463 94.63%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7808 78.08%
Micronuclear - 0.7026 70.26%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8283 82.83%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.9643 96.43%
Acute Oral Toxicity (c) III 0.6472 64.72%
Estrogen receptor binding + 0.8158 81.58%
Androgen receptor binding - 0.6066 60.66%
Thyroid receptor binding + 0.5494 54.94%
Glucocorticoid receptor binding + 0.6160 61.60%
Aromatase binding + 0.5573 55.73%
PPAR gamma + 0.7578 75.78%
Honey bee toxicity - 0.6610 66.10%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8664 86.64%

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 99.91% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.40% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.83% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 97.00% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.48% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 95.74% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.28% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.27% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.79% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.78% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.57% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.80% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.26% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.24% 94.73%
CHEMBL4208 P20618 Proteasome component C5 87.28% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.45% 96.95%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 85.26% 80.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.99% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.90% 99.17%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.87% 96.37%
CHEMBL3194 P02766 Transthyretin 83.28% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 82.55% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.32% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.09% 95.83%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.07% 96.90%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.07% 92.94%

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.
Ballota nigra
Marrubium vulgare

Cross-Links

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PubChem 44584314
NPASS NPC229505
LOTUS LTS0250389
wikiData Q104666992