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Cleistetroside-6

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 5e030ab1-1763-4727-ab01-e67a3544cee1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
SMILES (Canonical) CCCCCCCCCCCCOC1C(C(C(C(O1)C)OC2C(C(C(C(O2)C)OC(=O)C)OC3C(C(C(C(O3)C)OC(=O)C)OC4C(C(C(C(O4)C)OC(=O)C)O)OC(=O)C)OC(=O)C)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)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)OC(=O)C)O)OC(=O)C)OC(=O)C)O)O)O
InChI InChI=1S/C46H76O22/c1-11-12-13-14-15-16-17-18-19-20-21-56-43-32(53)31(52)35(22(2)57-43)66-44-34(55)39(37(24(4)58-44)62-27(7)48)67-46-42(65-30(10)51)41(38(25(5)60-46)63-28(8)49)68-45-40(64-29(9)50)33(54)36(23(3)59-45)61-26(6)47/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 JLTALSFPXMQNFS-GMGPAFBGSA-N
Popularity 2 references 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 3.60
Atomic LogP (AlogP) 2.16
H-Bond Acceptor 22
H-Bond Donor 4
Rotatable Bonds 23

Synonyms

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CHEMBL2204991

2D Structure

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2D Structure of Cleistetroside-6

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 - 0.8642 86.42%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8873 88.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8653 86.53%
OATP1B3 inhibitior + 0.8346 83.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8458 84.58%
P-glycoprotein inhibitior + 0.7405 74.05%
P-glycoprotein substrate - 0.7070 70.70%
CYP3A4 substrate + 0.6320 63.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8896 88.96%
CYP3A4 inhibition - 0.7015 70.15%
CYP2C9 inhibition - 0.8810 88.10%
CYP2C19 inhibition - 0.8033 80.33%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.8341 83.41%
CYP2C8 inhibition - 0.6287 62.87%
CYP inhibitory promiscuity - 0.9457 94.57%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7180 71.80%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.7823 78.23%
Skin corrosion - 0.9632 96.32%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7112 71.12%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.9324 93.24%
Respiratory toxicity - 0.8000 80.00%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity + 0.6698 66.98%
Acute Oral Toxicity (c) III 0.6874 68.74%
Estrogen receptor binding + 0.8159 81.59%
Androgen receptor binding + 0.5316 53.16%
Thyroid receptor binding - 0.5113 51.13%
Glucocorticoid receptor binding + 0.7029 70.29%
Aromatase binding + 0.6113 61.13%
PPAR gamma + 0.7502 75.02%
Honey bee toxicity - 0.8628 86.28%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7649 76.49%
Fish aquatic toxicity + 0.9607 96.07%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.34% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.43% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.39% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.37% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.01% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.35% 92.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.30% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 86.62% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 86.59% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.22% 86.33%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.89% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.54% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.80% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.65% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.60% 97.36%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.18% 92.86%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.94% 85.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.40% 100.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.98% 81.11%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.79% 87.67%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.20% 91.81%

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.
Cleistopholis glauca
Cleistopholis patens

Cross-Links

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PubChem 10819766
LOTUS LTS0186696
wikiData Q105131063