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Clavamine

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 bda5a444-11ed-4850-a37e-7da7c7da3829
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H60N12O9/c1-22(32(54)47-31(53)21-45-33(55)25(36)8-7-16-44-35(38)39)41-13-6-5-12-40-17-11-29(51)42-14-3-2-4-15-43-34(56)26(20-28(37)50)46-30(52)18-23-9-10-24(48)19-27(23)49/h9-10,19,22,25-26,40-41,48-49H,2-8,11-18,20-21,36H2,1H3,(H2,37,50)(H,42,51)(H,43,56)(H,45,55)(H,46,52)(H4,38,39,44)(H,47,53,54)/t22-,25-,26-/m0/s1
InChI Key VRIUOZAEZDNGTN-HRNNMHKYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H60N12O9
Molecular Weight 792.90 g/mol
Exact Mass 792.46062154 g/mol
Topological Polar Surface Area (TPSA) 361.00 Ų
XlogP -4.00
Atomic LogP (AlogP) -3.72
H-Bond Acceptor 13
H-Bond Donor 13
Rotatable Bonds 29

Synonyms

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129121-68-2
(2S)-N-[5-[3-[4-[[(2S)-1-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
Clavamin
DTXSID60156077
(S)-L-Arginylglycyl-N-(17-(2-amino-2-oxoethyl)-20-(2,4-dihydroxyphenyl)-8,16,19-trioxo-5,9,15,18-tetraazaeicos-1-yl)-L-alaninamide
L-Alaninamide, L-arginylglycyl-N-(17-(2-amino-2-oxoethyl)-20-(2,4-dihydroxyphenyl)-8,16,19-trioxo-5,9,15,18-tetraazaeicos-1-yl)-, (S)-
N-(2,4-Dihydroxyphenylacetyl-L-asparaginyl)-N'-(N-(L-arginyl-glycyl-L-alanyl)-8-amino-4-azaoctanoyl)-1,5-pentanediamine

2D Structure

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2D Structure of Clavamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8567 85.67%
Caco-2 - 0.8619 86.19%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8293 82.93%
OATP2B1 inhibitior - 0.5771 57.71%
OATP1B1 inhibitior + 0.8454 84.54%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6787 67.87%
BSEP inhibitior + 0.8150 81.50%
P-glycoprotein inhibitior + 0.7368 73.68%
P-glycoprotein substrate + 0.8111 81.11%
CYP3A4 substrate + 0.6849 68.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7528 75.28%
CYP3A4 inhibition - 0.9159 91.59%
CYP2C9 inhibition - 0.9109 91.09%
CYP2C19 inhibition - 0.8310 83.10%
CYP2D6 inhibition - 0.8649 86.49%
CYP1A2 inhibition - 0.8450 84.50%
CYP2C8 inhibition + 0.6175 61.75%
CYP inhibitory promiscuity - 0.9889 98.89%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6815 68.15%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.7599 75.99%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5649 56.49%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5615 56.15%
skin sensitisation - 0.8405 84.05%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8435 84.35%
Acute Oral Toxicity (c) III 0.6679 66.79%
Estrogen receptor binding + 0.7846 78.46%
Androgen receptor binding + 0.7364 73.64%
Thyroid receptor binding + 0.5314 53.14%
Glucocorticoid receptor binding + 0.5595 55.95%
Aromatase binding + 0.6764 67.64%
PPAR gamma + 0.6700 67.00%
Honey bee toxicity - 0.7963 79.63%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.4629 46.29%

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 99.92% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.77% 91.11%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.83% 97.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.77% 93.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.68% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.34% 99.17%
CHEMBL236 P41143 Delta opioid receptor 97.89% 99.35%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 95.77% 96.67%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.38% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.32% 90.71%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 94.73% 91.79%
CHEMBL221 P23219 Cyclooxygenase-1 93.97% 90.17%
CHEMBL1255126 O15151 Protein Mdm4 93.16% 90.20%
CHEMBL2514 O95665 Neurotensin receptor 2 91.81% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.58% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.25% 99.15%
CHEMBL2535 P11166 Glucose transporter 91.18% 98.75%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.70% 98.05%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.09% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.01% 96.00%
CHEMBL4208 P20618 Proteasome component C5 88.36% 90.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.37% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.36% 95.56%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 86.86% 82.86%
CHEMBL3891 P07384 Calpain 1 86.58% 93.04%
CHEMBL1795117 Q8TEK3 Histone-lysine N-methyltransferase, H3 lysine-79 specific 86.42% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 84.47% 91.19%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 83.66% 96.67%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.60% 89.33%
CHEMBL3401 O75469 Pregnane X receptor 83.09% 94.73%
CHEMBL4608 P33032 Melanocortin receptor 5 82.73% 97.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.61% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.69% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.45% 92.08%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.55% 96.25%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 80.12% 83.14%

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 5487352
LOTUS LTS0250728
wikiData Q83024087