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murucoidin VIII

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 f6ed3619-6d08-46c5-bf5d-31d2e50a6123
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate
SMILES (Canonical) CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3O1)CO)O)O)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O)OC6C(C(C(C(O6)C)O)O)O)OC(=O)C(C)CC)O
SMILES (Isomeric) CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O1)CO)O)O)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)OC(=O)[C@@H](C)CC)O
InChI InChI=1S/C56H96O25/c1-10-13-19-22-32-23-20-17-15-14-16-18-21-24-34(58)75-47-42(66)44(30(8)71-54(47)80-46-38(62)36(60)33(25-57)74-55(46)73-32)78-56-49(77-51(68)27(5)12-3)48(81-52-40(64)37(61)35(59)28(6)69-52)45(31(9)72-56)79-53-41(65)39(63)43(29(7)70-53)76-50(67)26(4)11-2/h26-33,35-49,52-57,59-66H,10-25H2,1-9H3/t26-,27-,28-,29-,30-,31-,32-,33+,35-,36+,37+,38-,39-,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,52-,53-,54-,55+,56-/m0/s1
InChI Key VMVLOAWIGDXZOY-XEMQOCRYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C56H96O25
Molecular Weight 1169.30 g/mol
Exact Mass 1168.62406854 g/mol
Topological Polar Surface Area (TPSA) 353.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 1.43
H-Bond Acceptor 25
H-Bond Donor 9
Rotatable Bonds 17

Synonyms

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CHEMBL455828

2D Structure

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2D Structure of murucoidin VIII

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6807 68.07%
Caco-2 - 0.8672 86.72%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8196 81.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8079 80.79%
OATP1B3 inhibitior + 0.8390 83.90%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9741 97.41%
P-glycoprotein inhibitior + 0.7378 73.78%
P-glycoprotein substrate + 0.6215 62.15%
CYP3A4 substrate + 0.6975 69.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8909 89.09%
CYP3A4 inhibition - 0.6899 68.99%
CYP2C9 inhibition - 0.8985 89.85%
CYP2C19 inhibition - 0.8467 84.67%
CYP2D6 inhibition - 0.9428 94.28%
CYP1A2 inhibition - 0.8724 87.24%
CYP2C8 inhibition + 0.6460 64.60%
CYP inhibitory promiscuity - 0.9690 96.90%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7568 75.68%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.7178 71.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7478 74.78%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6540 65.40%
skin sensitisation - 0.9386 93.86%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8831 88.31%
Acute Oral Toxicity (c) III 0.5743 57.43%
Estrogen receptor binding + 0.8322 83.22%
Androgen receptor binding + 0.6448 64.48%
Thyroid receptor binding + 0.5321 53.21%
Glucocorticoid receptor binding + 0.7134 71.34%
Aromatase binding + 0.6197 61.97%
PPAR gamma + 0.7556 75.56%
Honey bee toxicity - 0.7638 76.38%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5277 52.77%
Fish aquatic toxicity + 0.9302 93.02%

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
CHEMBL2581 P07339 Cathepsin D 99.19% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.96% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.85% 97.25%
CHEMBL4072 P07858 Cathepsin B 95.29% 93.67%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.15% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.91% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.64% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.96% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 91.36% 92.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.38% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.13% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.12% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.04% 97.09%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 88.17% 90.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.50% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.43% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 85.73% 97.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.20% 90.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.02% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.80% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.78% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.65% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 84.44% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.36% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.72% 94.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.33% 97.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.47% 96.00%
CHEMBL237 P41145 Kappa opioid receptor 81.27% 98.10%
CHEMBL2514 O95665 Neurotensin receptor 2 81.18% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.85% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.71% 83.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.55% 96.37%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.42% 92.32%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.34% 98.75%

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.
Ipomoea murucoides

Cross-Links

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PubChem 24899160
LOTUS LTS0048027
wikiData Q105289319