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Mycoplanecin B

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 a38b4f82-7566-47e2-a5e7-f8fb8bd96965
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N,4-dimethyl-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) CCC(=O)C(=O)N(C)C(C(C)C)C(=O)N1CC(CC1C(=O)N(C)C2C(OC(=O)CNC(=O)C(N(C(=O)C3CCCN3C(=O)C(N(C(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(C)C)C)CCC(C)C)C)C(C)C)C)CC(C)C)C)C
SMILES (Isomeric) CCC(=O)C(=O)N(C)C(C(C)C)C(=O)N1CC(CC1C(=O)N(C)C2C(OC(=O)CNC(=O)C(N(C(=O)C3CCCN3C(=O)C(N(C(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(C)C)C)CCC(C)C)C)C(C)C)C)CC(C)C)C)C
InChI InChI=1S/C60H100N10O13/c1-19-46(71)58(80)66(17)49(36(10)11)60(82)70-31-38(13)28-45(70)57(79)67(18)50-39(14)83-47(72)29-61-51(73)43(26-34(6)7)64(15)56(78)42-21-20-24-68(42)59(81)48(35(8)9)65(16)54(76)40(23-22-32(2)3)62-52(74)44-27-37(12)30-69(44)55(77)41(25-33(4)5)63-53(50)75/h32-45,48-50H,19-31H2,1-18H3,(H,61,73)(H,62,74)(H,63,75)
InChI Key JIGXVESWGUAPCN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H100N10O13
Molecular Weight 1169.50 g/mol
Exact Mass 1168.74713328 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 2.61
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 15

Synonyms

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2-(4-Methylproline)mycoplanecin A
Mycoplanecin A, 2-(4-methylproline)-
81018-84-0

2D Structure

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2D Structure of Mycoplanecin B

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 - 0.6286 62.86%
Subcellular localzation Lysosomes 0.6753 67.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8117 81.17%
OATP1B3 inhibitior + 0.9114 91.14%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9467 94.67%
P-glycoprotein inhibitior + 0.7476 74.76%
P-glycoprotein substrate + 0.8770 87.70%
CYP3A4 substrate + 0.7388 73.88%
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 + 0.7621 76.21%
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 - 0.8977 89.77%
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 - 0.4144 41.44%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5731 57.31%
skin sensitisation - 0.8893 88.93%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7895 78.95%
Acute Oral Toxicity (c) III 0.6545 65.45%
Estrogen receptor binding + 0.7931 79.31%
Androgen receptor binding + 0.7365 73.65%
Thyroid receptor binding + 0.6262 62.62%
Glucocorticoid receptor binding + 0.7396 73.96%
Aromatase binding + 0.6987 69.87%
PPAR gamma + 0.7943 79.43%
Honey bee toxicity - 0.6692 66.92%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6000 60.00%
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 99.81% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.16% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.89% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 98.67% 96.31%
CHEMBL332 P03956 Matrix metalloproteinase-1 98.16% 94.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.23% 90.08%
CHEMBL204 P00734 Thrombin 96.38% 96.01%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.92% 94.66%
CHEMBL1902 P62942 FK506-binding protein 1A 94.20% 97.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.12% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 93.97% 98.59%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.78% 90.71%
CHEMBL321 P14780 Matrix metalloproteinase 9 93.48% 92.12%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.93% 93.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.91% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.61% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.04% 96.38%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.93% 82.38%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.87% 98.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.78% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 91.11% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.19% 93.56%
CHEMBL217 P14416 Dopamine D2 receptor 89.24% 95.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.73% 97.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.71% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.45% 95.56%
CHEMBL2443 P49862 Kallikrein 7 87.22% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.01% 99.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.26% 97.64%
CHEMBL3691 Q13822 Autotaxin 85.07% 96.39%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.75% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.61% 95.89%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.54% 96.37%
CHEMBL1949 P62937 Cyclophilin A 84.32% 98.57%
CHEMBL2514 O95665 Neurotensin receptor 2 84.19% 100.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 84.16% 97.56%
CHEMBL228 P31645 Serotonin transporter 84.05% 95.51%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 83.46% 95.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.40% 91.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.59% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.57% 91.11%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 81.32% 97.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.06% 97.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.89% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.57% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.33% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.27% 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 3067269
LOTUS LTS0011003
wikiData Q105129032