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Mycoplanecin D

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 c7f4e8c2-48ee-4161-a4be-1d4f3f59a466
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]-4-propyl-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/C62H104N10O13/c1-19-22-41-30-47(72(33-41)62(84)51(38(11)12)68(17)60(82)48(73)20-2)59(81)69(18)52-40(14)85-49(74)31-63-53(75)45(28-36(7)8)66(15)58(80)44-23-21-26-70(44)61(83)50(37(9)10)67(16)56(78)42(25-24-34(3)4)64-54(76)46-29-39(13)32-71(46)57(79)43(27-35(5)6)65-55(52)77/h34-47,50-52H,19-33H2,1-18H3,(H,63,75)(H,64,76)(H,65,77)
InChI Key HRDISPWDYCZRCY-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 7.00
Atomic LogP (AlogP) 3.39
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 17

Synonyms

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2-(4-Propylproline)mycoplanecin A
Mycoplanecin A, 2-(4-propylproline)-
89355-38-4

2D Structure

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2D Structure of Mycoplanecin D

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 - 0.8551 85.51%
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 + 0.8053 80.53%
OATP1B3 inhibitior + 0.9114 91.14%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9386 93.86%
P-glycoprotein inhibitior + 0.7468 74.68%
P-glycoprotein substrate + 0.8763 87.63%
CYP3A4 substrate + 0.7431 74.31%
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 + 0.7857 78.57%
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 - 0.8974 89.74%
Skin irritation - 0.7892 78.92%
Skin corrosion - 0.9115 91.15%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4322 43.22%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5639 56.39%
skin sensitisation - 0.8893 88.93%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8031 80.31%
Acute Oral Toxicity (c) III 0.6545 65.45%
Estrogen receptor binding + 0.7926 79.26%
Androgen receptor binding + 0.7340 73.40%
Thyroid receptor binding + 0.6284 62.84%
Glucocorticoid receptor binding + 0.7450 74.50%
Aromatase binding + 0.7002 70.02%
PPAR gamma + 0.7911 79.11%
Honey bee toxicity - 0.6565 65.65%
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 99.84% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.60% 97.25%
CHEMBL332 P03956 Matrix metalloproteinase-1 99.53% 94.50%
CHEMBL333 P08253 Matrix metalloproteinase-2 99.52% 96.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.00% 96.09%
CHEMBL321 P14780 Matrix metalloproteinase 9 98.13% 92.12%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.72% 90.08%
CHEMBL4588 P22894 Matrix metalloproteinase 8 96.59% 94.66%
CHEMBL255 P29275 Adenosine A2b receptor 95.98% 98.59%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.90% 96.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.46% 93.00%
CHEMBL1902 P62942 FK506-binding protein 1A 93.82% 97.05%
CHEMBL204 P00734 Thrombin 93.72% 96.01%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.43% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.83% 98.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.70% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.62% 85.14%
CHEMBL2443 P49862 Kallikrein 7 91.58% 94.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.57% 82.38%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.45% 95.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 91.38% 97.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.20% 89.00%
CHEMBL283 P08254 Matrix metalloproteinase 3 91.16% 97.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.97% 97.09%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 90.56% 95.34%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.25% 88.56%
CHEMBL217 P14416 Dopamine D2 receptor 88.37% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.83% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.66% 97.64%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 87.27% 95.00%
CHEMBL274 P51681 C-C chemokine receptor type 5 87.20% 98.77%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 87.16% 96.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.07% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.90% 99.23%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.13% 96.37%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.11% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.09% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.85% 95.93%
CHEMBL3691 Q13822 Autotaxin 85.03% 96.39%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.87% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.41% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.38% 91.03%
CHEMBL1978 P11511 Cytochrome P450 19A1 84.28% 91.76%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 83.94% 97.50%
CHEMBL3524 P56524 Histone deacetylase 4 83.84% 92.97%
CHEMBL1949 P62937 Cyclophilin A 83.75% 98.57%
CHEMBL228 P31645 Serotonin transporter 83.42% 95.51%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.92% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.89% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.81% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 82.36% 100.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.54% 98.46%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.17% 99.18%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.16% 99.17%

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 13313211
LOTUS LTS0200006
wikiData Q105032586