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57-Normajusculamide 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 061fa419-0a72-4048-b908-14e6f5c7bef8
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S,8S,14S,17S,20S,25S,28R,29S)-8-butan-2-yl-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-2,14-di(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)NC(C(=O)N1)C)(C)C)C)CC2=CC=C(C=C2)OC)C)C(C)C)C)C(C)CC)C)C(C)C)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)CC2=CC=C(C=C2)OC)C)C(C)C)C)C(C)CC)C)C(C)C)C
InChI InChI=1S/C49H78N8O12/c1-17-28(7)39-44(63)50-24-36(58)56(14)38(26(3)4)46(65)55(13)35(23-32-19-21-33(68-16)22-20-32)43(62)52-30(9)41(60)49(11,12)48(67)53-31(10)42(61)54-34(18-2)29(8)47(66)69-40(27(5)6)45(64)51-25-37(59)57(39)15/h19-22,26-31,34-35,38-40H,17-18,23-25H2,1-16H3,(H,50,63)(H,51,64)(H,52,62)(H,53,67)(H,54,61)/t28?,29-,30-,31-,34+,35-,38-,39-,40-/m0/s1
InChI Key NDFBQYCGCBEBOD-ZDKALMRWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H78N8O12
Molecular Weight 971.20 g/mol
Exact Mass 970.57391995 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 1.37
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 57-Normajusculamide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6418 64.18%
Caco-2 - 0.8569 85.69%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.7914 79.14%
OATP2B1 inhibitior - 0.5751 57.51%
OATP1B1 inhibitior + 0.8038 80.38%
OATP1B3 inhibitior + 0.9202 92.02%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9082 90.82%
P-glycoprotein inhibitior + 0.7591 75.91%
P-glycoprotein substrate + 0.8909 89.09%
CYP3A4 substrate + 0.7313 73.13%
CYP2C9 substrate - 0.7980 79.80%
CYP2D6 substrate - 0.8201 82.01%
CYP3A4 inhibition - 0.6404 64.04%
CYP2C9 inhibition - 0.8205 82.05%
CYP2C19 inhibition - 0.7843 78.43%
CYP2D6 inhibition - 0.8747 87.47%
CYP1A2 inhibition - 0.8505 85.05%
CYP2C8 inhibition + 0.7155 71.55%
CYP inhibitory promiscuity - 0.9256 92.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5795 57.95%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.7762 77.62%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7190 71.90%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6217 62.17%
skin sensitisation - 0.8684 86.84%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9069 90.69%
Acute Oral Toxicity (c) III 0.6670 66.70%
Estrogen receptor binding + 0.8201 82.01%
Androgen receptor binding + 0.7681 76.81%
Thyroid receptor binding + 0.6195 61.95%
Glucocorticoid receptor binding + 0.6894 68.94%
Aromatase binding + 0.6493 64.93%
PPAR gamma + 0.7785 77.85%
Honey bee toxicity - 0.6967 69.67%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.6426 64.26%

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 99.37% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.14% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.63% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.12% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.91% 85.14%
CHEMBL4208 P20618 Proteasome component C5 95.63% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 95.41% 98.59%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.41% 93.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 93.29% 90.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.12% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.95% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.81% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 91.53% 90.17%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 91.31% 96.69%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.00% 94.66%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.74% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.85% 97.09%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 88.02% 92.68%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.32% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.86% 91.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.48% 90.08%
CHEMBL1949 P62937 Cyclophilin A 85.07% 98.57%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.20% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.56% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.51% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.02% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.56% 92.88%
CHEMBL4616 Q92847 Ghrelin receptor 81.45% 92.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.40% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.33% 96.77%
CHEMBL333 P08253 Matrix metalloproteinase-2 81.30% 96.31%

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.
Ipomoea batatas

Cross-Links

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PubChem 139586364
LOTUS LTS0036786
wikiData Q105009095