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Mycoplanecin C

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 92264993-a12a-478a-bfd4-00a205856600
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]-N-[4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-25-pentyl-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H104N10O13/c1-18-21-22-24-44-53(75)63-32-49(74)85-40(13)52(69(17)59(81)47-31-41(19-2)34-72(47)62(84)51(38(10)11)68(16)60(82)48(73)20-3)55(77)65-43(29-36(6)7)57(79)71-33-39(12)30-46(71)54(76)64-42(27-26-35(4)5)56(78)67(15)50(37(8)9)61(83)70-28-23-25-45(70)58(80)66(44)14/h35-47,50-52H,18-34H2,1-17H3,(H,63,75)(H,64,76)(H,65,77)
InChI Key NDWOINLWKNMGFD-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C62H104N10O13
Molecular Weight 1197.50 g/mol
Exact Mass 1196.77843341 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 3.53
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 18

Synonyms

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9-(N-Methyl-2-aminoheptanoic acid)mycoplanecin A
Mycoplanecin A, 9-(N-methyl-2-aminoheptanoic acid)-
81018-83-9

2D Structure

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2D Structure of Mycoplanecin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6575 65.75%
Caco-2 - 0.8549 85.49%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.6753 67.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8045 80.45%
OATP1B3 inhibitior + 0.9114 91.14%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9463 94.63%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate + 0.8834 88.34%
CYP3A4 substrate + 0.7466 74.66%
CYP2C9 substrate - 0.5895 58.95%
CYP2D6 substrate - 0.8536 85.36%
CYP3A4 inhibition - 0.9222 92.22%
CYP2C9 inhibition - 0.8863 88.63%
CYP2C19 inhibition - 0.8747 87.47%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9452 94.52%
CYP2C8 inhibition + 0.8071 80.71%
CYP inhibitory promiscuity - 0.9780 97.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5720 57.20%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.7892 78.92%
Skin corrosion - 0.9115 91.15%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4135 41.35%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5085 50.85%
skin sensitisation - 0.8893 88.93%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7890 78.90%
Acute Oral Toxicity (c) III 0.6545 65.45%
Estrogen receptor binding + 0.7870 78.70%
Androgen receptor binding + 0.7420 74.20%
Thyroid receptor binding + 0.6388 63.88%
Glucocorticoid receptor binding + 0.7436 74.36%
Aromatase binding + 0.6936 69.36%
PPAR gamma + 0.7901 79.01%
Honey bee toxicity - 0.6627 66.27%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6515 65.15%
Fish aquatic toxicity - 0.3847 38.47%

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 99.87% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.75% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.17% 96.09%
CHEMBL332 P03956 Matrix metalloproteinase-1 98.76% 94.50%
CHEMBL333 P08253 Matrix metalloproteinase-2 98.38% 96.31%
CHEMBL255 P29275 Adenosine A2b receptor 96.94% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.83% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 96.47% 97.05%
CHEMBL321 P14780 Matrix metalloproteinase 9 95.42% 92.12%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.78% 94.66%
CHEMBL204 P00734 Thrombin 94.64% 96.01%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.19% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.17% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.05% 93.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.89% 96.38%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.71% 98.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 93.34% 95.00%
CHEMBL3524 P56524 Histone deacetylase 4 93.01% 92.97%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.91% 82.38%
CHEMBL217 P14416 Dopamine D2 receptor 91.38% 95.62%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.28% 88.56%
CHEMBL2443 P49862 Kallikrein 7 90.05% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.79% 97.09%
CHEMBL1978 P11511 Cytochrome P450 19A1 89.18% 91.76%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 89.01% 96.37%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.96% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.84% 96.77%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.53% 100.00%
CHEMBL228 P31645 Serotonin transporter 88.38% 95.51%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.23% 97.64%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.10% 96.90%
CHEMBL2514 O95665 Neurotensin receptor 2 87.66% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.55% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.50% 89.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 87.29% 95.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.92% 100.00%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 86.90% 95.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.68% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.48% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.33% 95.50%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 85.64% 96.11%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.62% 91.03%
CHEMBL226 P30542 Adenosine A1 receptor 85.54% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.13% 91.11%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 84.31% 90.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.99% 95.89%
CHEMBL3691 Q13822 Autotaxin 83.82% 96.39%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.68% 99.18%
CHEMBL1949 P62937 Cyclophilin A 82.89% 98.57%
CHEMBL283 P08254 Matrix metalloproteinase 3 82.30% 97.29%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 82.20% 97.50%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 81.82% 88.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.55% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.30% 97.14%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.07% 97.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.90% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.25% 94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 3067268
LOTUS LTS0070426
wikiData Q105177749