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Variapeptin

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 060b9cd3-a323-40ff-9503-1d07891d15e4
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[3-benzyl-7-hydroxy-20-(hydroxymethyl)-4,6-dimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]-2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylbutyl)oxan-2-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H72N8O13/c1-9-27(4)23-31-19-20-46(64,67-29(31)6)45(7,63)44(62)50-36-37(26(2)3)66-43(61)32(25-55)49-38(56)33-17-13-21-47-52(33)40(58)35(24-30-15-11-10-12-16-30)51(8)39(57)28(5)54(65)41(59)34-18-14-22-48-53(34)42(36)60/h10-12,15-16,26-29,31-37,47-48,55,63-65H,9,13-14,17-25H2,1-8H3,(H,49,56)(H,50,62)
InChI Key PBXKWAYVRNEWSB-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C46H72N8O13
Molecular Weight 945.10 g/mol
Exact Mass 944.52188438 g/mol
Topological Polar Surface Area (TPSA) 280.00 Ų
XlogP 3.20
Atomic LogP (AlogP) -0.11
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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128534-58-7
N-[3-benzyl-7-hydroxy-20-(hydroxymethyl)-4,6-dimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]-2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylbutyl)oxan-2-yl]propanamide
N-(3-benzyl-7-hydroxy-20-(hydroxymethyl)-4,6-dimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo(21.4.0.09,14)heptacosan-16-yl)-2-hydroxy-2-(2-hydroxy-6-methyl-5-(2-methylbutyl)oxan-2-yl)propanamide
RefChem:193735
CHEBI:221049
3-Hydroxy-N-(2-hydroxy-1-oxo-2-(tetrahydro-2-hydroxy-6-methyl-5-(2-methylbutyl)-2H-pyran-2-yl)propyl)leucylhexahydro-3-pyridazinecarbonyl-N-hydroxyalanyl-N-methylphenylalanylhexahydro-3-pyridazinecarbonylserine rho-lactone
Serine, 3-hydroxy-N-(2-hydroxy-1-oxo-2-(tetrahydro-2-hydroxy-6-methyl-5-(2-methylbutyl)-2H-pyran-2-yl)propyl)leucylhexahydro-3-pyridazinecarbonyl-N-hydroxyalanyl-N-methylphenylalanylhexahydro-3-pyridazinecarbonyl-, rho-lactone

2D Structure

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2D Structure of Variapeptin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6293 62.93%
Caco-2 - 0.8622 86.22%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Lysosomes 0.4552 45.52%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8187 81.87%
OATP1B3 inhibitior + 0.9243 92.43%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9107 91.07%
P-glycoprotein inhibitior + 0.7488 74.88%
P-glycoprotein substrate + 0.8567 85.67%
CYP3A4 substrate + 0.7398 73.98%
CYP2C9 substrate - 0.8015 80.15%
CYP2D6 substrate - 0.8537 85.37%
CYP3A4 inhibition - 0.6434 64.34%
CYP2C9 inhibition - 0.7349 73.49%
CYP2C19 inhibition - 0.7267 72.67%
CYP2D6 inhibition - 0.8558 85.58%
CYP1A2 inhibition - 0.8533 85.33%
CYP2C8 inhibition + 0.7687 76.87%
CYP inhibitory promiscuity - 0.9773 97.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5175 51.75%
Eye corrosion - 0.9814 98.14%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.7642 76.42%
Skin corrosion - 0.9212 92.12%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3852 38.52%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5279 52.79%
skin sensitisation - 0.8318 83.18%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6645 66.45%
Acute Oral Toxicity (c) III 0.6082 60.82%
Estrogen receptor binding + 0.8238 82.38%
Androgen receptor binding + 0.7628 76.28%
Thyroid receptor binding + 0.6599 65.99%
Glucocorticoid receptor binding + 0.7047 70.47%
Aromatase binding + 0.5931 59.31%
PPAR gamma + 0.8085 80.85%
Honey bee toxicity - 0.7107 71.07%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8554 85.54%

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 99.71% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.43% 97.25%
CHEMBL4072 P07858 Cathepsin B 98.69% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.33% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.50% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.10% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.59% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.90% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.86% 97.09%
CHEMBL3837 P07711 Cathepsin L 92.70% 96.61%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.27% 90.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.00% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.81% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.28% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.11% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.04% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.10% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.02% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.38% 90.08%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.32% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.79% 99.23%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.11% 94.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.86% 89.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.24% 95.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.17% 97.33%
CHEMBL333 P08253 Matrix metalloproteinase-2 82.50% 96.31%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.30% 92.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.10% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.10% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.91% 89.50%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.47% 96.37%

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 3081754
LOTUS LTS0223466
wikiData Q77569787