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Mezzettiaside 5

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 5f234931-e85f-40ec-a862-6b857a178184
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5S,6S)-5-acetyloxy-4-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate
SMILES (Canonical) CCCCCCCCOC1C(C(C(C(O1)C)OC(=O)CCCCC)OC2C(C(C(C(O2)C)OC(=O)C)OC3C(C(C(C(O3)C)OC(=O)C)OC4C(C(C(C(O4)C)O)OC(=O)C)O)O)OC(=O)C)O
SMILES (Isomeric) CCCCCCCCO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)CCCCC)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)OC(=O)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)OC(=O)C)O)O)OC(=O)C)O
InChI InChI=1S/C46H76O22/c1-11-13-15-16-17-19-21-56-43-33(54)39(36(24(5)58-43)65-30(51)20-18-14-12-2)67-46-42(64-29(10)50)41(37(25(6)60-46)62-27(8)48)68-45-34(55)40(35(23(4)59-45)61-26(7)47)66-44-32(53)38(63-28(9)49)31(52)22(3)57-44/h22-25,31-46,52-55H,11-21H2,1-10H3/t22-,23-,24-,25-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44-,45-,46-/m0/s1
InChI Key HDIGEKWOTIUCES-GDNMMERESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H76O22
Molecular Weight 981.10 g/mol
Exact Mass 980.48282405 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.16
H-Bond Acceptor 22
H-Bond Donor 4
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Mezzettiaside 5

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5481 54.81%
Caco-2 - 0.8639 86.39%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8606 86.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8442 84.42%
OATP1B3 inhibitior + 0.8603 86.03%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8336 83.36%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate - 0.5794 57.94%
CYP3A4 substrate + 0.6323 63.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8868 88.68%
CYP3A4 inhibition - 0.5907 59.07%
CYP2C9 inhibition - 0.8708 87.08%
CYP2C19 inhibition - 0.7931 79.31%
CYP2D6 inhibition - 0.9225 92.25%
CYP1A2 inhibition - 0.8879 88.79%
CYP2C8 inhibition - 0.6286 62.86%
CYP inhibitory promiscuity - 0.8790 87.90%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7360 73.60%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9012 90.12%
Skin irritation - 0.7714 77.14%
Skin corrosion - 0.9629 96.29%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6440 64.40%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.9306 93.06%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.5806 58.06%
Acute Oral Toxicity (c) III 0.6761 67.61%
Estrogen receptor binding + 0.8170 81.70%
Androgen receptor binding - 0.5149 51.49%
Thyroid receptor binding - 0.5111 51.11%
Glucocorticoid receptor binding + 0.7298 72.98%
Aromatase binding + 0.6209 62.09%
PPAR gamma + 0.7405 74.05%
Honey bee toxicity - 0.8418 84.18%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7510 75.10%
Fish aquatic toxicity + 0.9452 94.52%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 97.45% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.19% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.83% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.10% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 93.93% 92.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.41% 92.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.08% 97.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.99% 85.94%
CHEMBL3401 O75469 Pregnane X receptor 86.24% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.67% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.42% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 83.63% 91.49%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.42% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.87% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.71% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.77% 97.36%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.46% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.18% 96.95%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.71% 91.81%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.36% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.17% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.08% 91.19%

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.
Mezzettia parviflora

Cross-Links

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PubChem 14861063
LOTUS LTS0035051
wikiData Q105026366