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Epilyngbyastatin 1

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 f52511d3-53b1-4fff-851e-9cdc4e346c43
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S,8S,14S,17S,20S,25S,28R,29S)-2-[(2S)-butan-2-yl]-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone
SMILES (Canonical) CCC1C(C(=O)OC(C(=O)NCC(=O)N(C(C(=O)NCC(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)C(C(=O)N(C(C(=O)N1)C)C)(C)C)C)CC2=CC=C(C=C2)OC)C)C(C)C)C)CC(C)C)C)C(C)CC)C
SMILES (Isomeric) CC[C@@H]1[C@@H](C(=O)O[C@H](C(=O)NCC(=O)N([C@H](C(=O)NCC(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)C(C(=O)N([C@H](C(=O)N1)C)C)(C)C)C)CC2=CC=C(C=C2)OC)C)C(C)C)C)CC(C)C)C)[C@@H](C)CC)C
InChI InChI=1S/C51H82N8O12/c1-18-30(7)42-47(66)53-26-39(60)57(14)37(24-28(3)4)45(64)52-27-40(61)59(16)41(29(5)6)48(67)58(15)38(25-34-20-22-35(70-17)23-21-34)46(65)54-32(9)43(62)51(11,12)50(69)56(13)33(10)44(63)55-36(19-2)31(8)49(68)71-42/h20-23,28-33,36-38,41-42H,18-19,24-27H2,1-17H3,(H,52,64)(H,53,66)(H,54,65)(H,55,63)/t30-,31-,32-,33-,36+,37-,38-,41-,42-/m0/s1
InChI Key MKKWMLGEOYGWEO-XTVFHPCRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C51H82N8O12
Molecular Weight 999.20 g/mol
Exact Mass 998.60522008 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 2.10
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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CHEMBL2372269

2D Structure

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2D Structure of Epilyngbyastatin 1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8674 86.74%
Caco-2 - 0.8574 85.74%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Lysosomes 0.7722 77.22%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.8115 81.15%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9516 95.16%
P-glycoprotein inhibitior + 0.7597 75.97%
P-glycoprotein substrate + 0.8940 89.40%
CYP3A4 substrate + 0.7375 73.75%
CYP2C9 substrate - 0.7980 79.80%
CYP2D6 substrate - 0.8201 82.01%
CYP3A4 inhibition - 0.7411 74.11%
CYP2C9 inhibition - 0.8384 83.84%
CYP2C19 inhibition - 0.7490 74.90%
CYP2D6 inhibition - 0.8704 87.04%
CYP1A2 inhibition - 0.8963 89.63%
CYP2C8 inhibition + 0.7156 71.56%
CYP inhibitory promiscuity - 0.8960 89.60%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5801 58.01%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.7785 77.85%
Skin corrosion - 0.9329 93.29%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7294 72.94%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6342 63.42%
skin sensitisation - 0.8721 87.21%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8505 85.05%
Acute Oral Toxicity (c) III 0.6387 63.87%
Estrogen receptor binding + 0.8213 82.13%
Androgen receptor binding + 0.7746 77.46%
Thyroid receptor binding + 0.6307 63.07%
Glucocorticoid receptor binding + 0.7108 71.08%
Aromatase binding + 0.6402 64.02%
PPAR gamma + 0.7948 79.48%
Honey bee toxicity - 0.6850 68.50%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.7082 70.82%

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 99.62% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.44% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.36% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.37% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 95.88% 90.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 94.91% 90.24%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.84% 94.66%
CHEMBL4208 P20618 Proteasome component C5 94.62% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.45% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 94.17% 98.59%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.00% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.79% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.34% 94.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.89% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.98% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.24% 95.89%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 88.20% 96.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.08% 97.09%
CHEMBL4616 Q92847 Ghrelin receptor 88.06% 92.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.11% 92.88%
CHEMBL1949 P62937 Cyclophilin A 86.81% 98.57%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.95% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.54% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.39% 93.40%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.10% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.99% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.25% 97.33%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 84.00% 92.68%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.89% 89.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.18% 90.71%
CHEMBL280 P45452 Matrix metalloproteinase 13 80.70% 95.26%

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 10819817
LOTUS LTS0036630
wikiData Q105166052