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Megalomicin C1

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 11dcdd56-d9dc-4d9f-a1a9-bd3719f5d43f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name [(2S,3S,4R,6R)-4-acetyloxy-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-2,4-dimethyloxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H84N2O17/c1-18-34-48(13,58)41(56)25(4)37(53)23(2)21-46(11,67-35-20-33(50(16)17)38(54)28(7)60-35)42(65-45-39(55)32(49(14)15)19-24(3)59-45)26(5)40(27(6)44(57)63-34)64-36-22-47(12,66-31(10)52)43(29(8)61-36)62-30(9)51/h23-29,32-36,38-43,45,54-56,58H,18-22H2,1-17H3/t23-,24-,25+,26+,27-,28+,29+,32+,33-,34-,35+,36+,38+,39-,40+,41-,42-,43+,45+,46-,47-,48-/m1/s1
InChI Key NGOSGEYHKQYUTN-XIBKBKGSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H84N2O17
Molecular Weight 961.20 g/mol
Exact Mass 960.57699922 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 2.72
H-Bond Acceptor 19
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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49669-76-3
SCHEMBL7150082
CHEBI:29626
LMPK04000028
[(2S,3S,4R,6R)-4-acetyloxy-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-2,4-dimethyloxan-3-yl] acetate
Q27110187

2D Structure

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2D Structure of Megalomicin C1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6155 61.55%
Caco-2 - 0.8802 88.02%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4655 46.55%
OATP2B1 inhibitior - 0.8783 87.83%
OATP1B1 inhibitior + 0.8716 87.16%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8122 81.22%
P-glycoprotein inhibitior + 0.7640 76.40%
P-glycoprotein substrate + 0.8800 88.00%
CYP3A4 substrate + 0.7430 74.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8834 88.34%
CYP3A4 inhibition - 0.7014 70.14%
CYP2C9 inhibition - 0.8976 89.76%
CYP2C19 inhibition - 0.8977 89.77%
CYP2D6 inhibition - 0.9148 91.48%
CYP1A2 inhibition - 0.9119 91.19%
CYP2C8 inhibition - 0.8404 84.04%
CYP inhibitory promiscuity - 0.9196 91.96%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5684 56.84%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9047 90.47%
Skin irritation - 0.7861 78.61%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4460 44.60%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.9199 91.99%
skin sensitisation - 0.9321 93.21%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7774 77.74%
Acute Oral Toxicity (c) III 0.6802 68.02%
Estrogen receptor binding + 0.6138 61.38%
Androgen receptor binding + 0.6135 61.35%
Thyroid receptor binding - 0.6071 60.71%
Glucocorticoid receptor binding + 0.7847 78.47%
Aromatase binding + 0.6033 60.33%
PPAR gamma + 0.7521 75.21%
Honey bee toxicity - 0.6099 60.99%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7895 78.95%

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 98.20% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.73% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.11% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.49% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.22% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.20% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.10% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 91.53% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.17% 97.09%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.02% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.14% 90.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.38% 96.21%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.31% 91.07%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.13% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.86% 94.33%
CHEMBL2996 Q05655 Protein kinase C delta 85.22% 97.79%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.12% 93.00%
CHEMBL255 P29275 Adenosine A2b receptor 85.04% 98.59%
CHEMBL340 P08684 Cytochrome P450 3A4 84.64% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.22% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.21% 89.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.70% 99.23%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.22% 95.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.55% 94.45%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.87% 80.00%
CHEMBL299 P17252 Protein kinase C alpha 81.72% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.30% 95.56%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.69% 82.50%

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 443562
LOTUS LTS0006602
wikiData Q27110187