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Monensin B

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 4058a09d-0e59-4132-b977-164f8b9f49cc
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids
IUPAC Name (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
SMILES (Canonical) CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C(C(C)C(=O)O)OC)C)O)C)C)C)(CO)O)C
SMILES (Isomeric) C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)C)C)(CO)O)C
InChI InChI=1S/C35H60O11/c1-18-14-20(3)35(40,17-36)45-27(18)25-15-19(2)30(42-25)33(8)11-10-26(43-33)32(7)12-13-34(46-32)16-24(37)21(4)29(44-34)22(5)28(41-9)23(6)31(38)39/h18-30,36-37,40H,10-17H2,1-9H3,(H,38,39)/t18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28+,29-,30+,32-,33-,34+,35-/m0/s1
InChI Key ZXLUKLZKZXJEFX-WALYMESLSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C35H60O11
Molecular Weight 656.80 g/mol
Exact Mass 656.41356273 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.88
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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30485-16-6
HY-N4301
AKOS040758029
MS-30992
PD164855
CS-0032699

2D Structure

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2D Structure of Monensin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7526 75.26%
Caco-2 - 0.8628 86.28%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8112 81.12%
OATP2B1 inhibitior - 0.8637 86.37%
OATP1B1 inhibitior + 0.9205 92.05%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6264 62.64%
P-glycoprotein inhibitior + 0.9239 92.39%
P-glycoprotein substrate + 0.8394 83.94%
CYP3A4 substrate + 0.7113 71.13%
CYP2C9 substrate - 0.5951 59.51%
CYP2D6 substrate - 0.8752 87.52%
CYP3A4 inhibition - 0.8685 86.85%
CYP2C9 inhibition - 0.8840 88.40%
CYP2C19 inhibition - 0.9262 92.62%
CYP2D6 inhibition - 0.9579 95.79%
CYP1A2 inhibition - 0.9178 91.78%
CYP2C8 inhibition + 0.5765 57.65%
CYP inhibitory promiscuity - 0.9702 97.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6406 64.06%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.6548 65.48%
Skin corrosion - 0.9499 94.99%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4513 45.13%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation - 0.9323 93.23%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6500 65.00%
Acute Oral Toxicity (c) II 0.5606 56.06%
Estrogen receptor binding + 0.5753 57.53%
Androgen receptor binding + 0.6891 68.91%
Thyroid receptor binding - 0.6038 60.38%
Glucocorticoid receptor binding + 0.6940 69.40%
Aromatase binding + 0.6819 68.19%
PPAR gamma + 0.6703 67.03%
Honey bee toxicity - 0.7604 76.04%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8013 80.13%

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 99.39% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.53% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.45% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.06% 94.45%
CHEMBL204 P00734 Thrombin 92.72% 96.01%
CHEMBL340 P08684 Cytochrome P450 3A4 90.72% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.38% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.83% 89.05%
CHEMBL2581 P07339 Cathepsin D 89.63% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.31% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.67% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.63% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.53% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.00% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.67% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.84% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.65% 96.95%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.19% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.75% 90.17%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.84% 92.32%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.64% 91.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.80% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.68% 94.08%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.53% 89.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.33% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 80.90% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.53% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.18% 96.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.17% 95.36%

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 101324725
LOTUS LTS0187777
wikiData Q105385615