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Moyukamycin

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 e5db3d2b-6504-4653-ac5d-7afed6b759cc
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name (2S,3E,6E,8S)-8-[(2S,7S,8R,9R)-7-hydroxy-2-[(2R,4S,6S,9R)-2-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-6-[[(2R,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxymethyl]-4-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonona-3,6-dienoic acid
SMILES (Canonical) CC1CC(C(OC1C2CC(C3(O2)C(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C=C(C)C(=O)C(=CC(C)C(=O)O)C)C)O)C)COC6CCC(C(O6)C)OC)C)(C)O)C
SMILES (Isomeric) C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H](C3(O2)[C@@H](CC[C@@H](O3)[C@@]4(CCC5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)/C=C(\C)/C(=O)/C(=C/[C@H](C)C(=O)O)/C)C)O)C)CO[C@H]6CC[C@@H]([C@H](O6)C)OC)C)(C)O)C
InChI InChI=1S/C47H76O13/c1-25(40(49)26(2)20-29(5)43(50)51)19-27(3)41-32(8)35(48)23-46(59-41)18-17-44(10,60-46)38-15-13-34(24-54-39-16-14-36(53-12)33(9)55-39)47(57-38)31(7)22-37(56-47)42-28(4)21-30(6)45(11,52)58-42/h19-20,27-39,41-42,48,52H,13-18,21-24H2,1-12H3,(H,50,51)/b25-19+,26-20+/t27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,41+,42-,44-,45-,46?,47?/m0/s1
InChI Key FSDVMXQBHNGLNZ-KDPRXSLLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C47H76O13
Molecular Weight 849.10 g/mol
Exact Mass 848.52859247 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 7.10
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Moyukamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9452 94.52%
Caco-2 - 0.8675 86.75%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8586 85.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8507 85.07%
OATP1B3 inhibitior + 0.9530 95.30%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8364 83.64%
BSEP inhibitior + 0.9638 96.38%
P-glycoprotein inhibitior + 0.7780 77.80%
P-glycoprotein substrate + 0.7745 77.45%
CYP3A4 substrate + 0.7433 74.33%
CYP2C9 substrate - 0.7854 78.54%
CYP2D6 substrate - 0.8907 89.07%
CYP3A4 inhibition - 0.8467 84.67%
CYP2C9 inhibition - 0.8864 88.64%
CYP2C19 inhibition - 0.9389 93.89%
CYP2D6 inhibition - 0.9530 95.30%
CYP1A2 inhibition - 0.9314 93.14%
CYP2C8 inhibition + 0.7420 74.20%
CYP inhibitory promiscuity - 0.9288 92.88%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5259 52.59%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9063 90.63%
Skin irritation - 0.5181 51.81%
Skin corrosion - 0.9437 94.37%
Ames mutagenesis - 0.5419 54.19%
Human Ether-a-go-go-Related Gene inhibition + 0.6992 69.92%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5278 52.78%
skin sensitisation - 0.9235 92.35%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7645 76.45%
Acute Oral Toxicity (c) I 0.8514 85.14%
Estrogen receptor binding + 0.7823 78.23%
Androgen receptor binding + 0.7439 74.39%
Thyroid receptor binding + 0.5161 51.61%
Glucocorticoid receptor binding + 0.8104 81.04%
Aromatase binding + 0.6934 69.34%
PPAR gamma + 0.7822 78.22%
Honey bee toxicity - 0.6508 65.08%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9678 96.78%

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 99.66% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.24% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.55% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.32% 94.45%
CHEMBL204 P00734 Thrombin 92.97% 96.01%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.83% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.30% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.55% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.96% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.57% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.53% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 90.21% 90.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 90.05% 97.28%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.76% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 88.89% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.82% 97.09%
CHEMBL1871 P10275 Androgen Receptor 85.35% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.04% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.71% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.22% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.02% 89.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.30% 91.07%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.24% 85.31%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.98% 82.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.44% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.87% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.82% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 80.78% 97.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.28% 92.88%

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 6438671
LOTUS LTS0036271
wikiData Q105105515