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Mycoplanecin A

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 db02703c-7ee7-4c24-ba94-73311158b400
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)-15,25-bis(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-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/C61H102N10O13/c1-19-40-29-46(71(32-40)61(83)50(37(11)12)67(17)59(81)47(72)20-2)58(80)68(18)51-39(14)84-48(73)30-62-52(74)44(27-35(7)8)65(15)57(79)43-22-21-25-69(43)60(82)49(36(9)10)66(16)55(77)41(24-23-33(3)4)63-53(75)45-28-38(13)31-70(45)56(78)42(26-34(5)6)64-54(51)76/h33-46,49-51H,19-32H2,1-18H3,(H,62,74)(H,63,75)(H,64,76)
InChI Key ICFLLAYTOVAMGO-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C61H102N10O13
Molecular Weight 1183.50 g/mol
Exact Mass 1182.76278335 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 3.00
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 16

Synonyms

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72993-51-2
5F7I8745VS
DTXSID001317256
4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]-N-[4,11,19,26-tetramethyl-6-(3-methylbutyl)-15,25-bis(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-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
4-ethyl-N-methyl-1-(3-methyl-2-(methyl(2-oxobutanoyl)amino)butanoyl)-N-(4,11,19,26-tetramethyl-6-(3-methylbutyl)-15,25-bis(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-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
RefChem:160317
DTXCID601747077
UNII-5F7I8745VS
orb3024668
GTPL13757
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Mycoplanecin A

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 - 0.8550 85.50%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.6753 67.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8058 80.58%
OATP1B3 inhibitior + 0.9114 91.14%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9530 95.30%
P-glycoprotein inhibitior + 0.7473 74.73%
P-glycoprotein substrate + 0.8783 87.83%
CYP3A4 substrate + 0.7423 74.23%
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 + 0.7916 79.16%
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 - 0.8975 89.75%
Skin irritation - 0.7892 78.92%
Skin corrosion - 0.9115 91.15%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4150 41.50%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5764 57.64%
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 - 0.8076 80.76%
Acute Oral Toxicity (c) III 0.6545 65.45%
Estrogen receptor binding + 0.7946 79.46%
Androgen receptor binding + 0.7391 73.91%
Thyroid receptor binding + 0.6250 62.50%
Glucocorticoid receptor binding + 0.7431 74.31%
Aromatase binding + 0.7013 70.13%
PPAR gamma + 0.7954 79.54%
Honey bee toxicity - 0.6569 65.69%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6300 63.00%
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 99.77% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.41% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.94% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 98.92% 96.31%
CHEMBL332 P03956 Matrix metalloproteinase-1 98.73% 94.50%
CHEMBL255 P29275 Adenosine A2b receptor 97.10% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.61% 90.08%
CHEMBL204 P00734 Thrombin 96.60% 96.01%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.16% 85.14%
CHEMBL321 P14780 Matrix metalloproteinase 9 95.06% 92.12%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.84% 96.38%
CHEMBL1902 P62942 FK506-binding protein 1A 94.79% 97.05%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.13% 94.66%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.22% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.84% 90.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.52% 98.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.93% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.75% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.58% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.22% 89.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.73% 82.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.57% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 89.56% 95.93%
CHEMBL228 P31645 Serotonin transporter 89.38% 95.51%
CHEMBL2443 P49862 Kallikrein 7 89.28% 94.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.01% 88.56%
CHEMBL3524 P56524 Histone deacetylase 4 87.78% 92.97%
CHEMBL217 P14416 Dopamine D2 receptor 87.69% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.49% 95.56%
CHEMBL274 P51681 C-C chemokine receptor type 5 86.41% 98.77%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.29% 96.37%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.62% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.52% 96.90%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.26% 97.64%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 84.82% 95.00%
CHEMBL1949 P62937 Cyclophilin A 84.81% 98.57%
CHEMBL3691 Q13822 Autotaxin 84.22% 96.39%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 83.71% 96.11%
CHEMBL2514 O95665 Neurotensin receptor 2 83.69% 100.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.65% 97.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.62% 91.11%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 82.87% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.80% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.38% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.23% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.76% 100.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.35% 95.34%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.67% 95.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.60% 98.05%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.54% 85.11%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.38% 99.18%
CHEMBL1978 P11511 Cytochrome P450 19A1 80.07% 91.76%

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 197207
LOTUS LTS0211244
wikiData Q27261957