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Clonostachin

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 ef29d15c-52f5-4c5e-8519-aa1d75864ca7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name [(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2R,3S)-2-[[(2R)-2-[[(2S,4R)-1-[2-[[(2R)-2-[[2-[[(2S,4R)-1-[(2R)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S,4R)-1-(2-acetamido-2-methylpropanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-3-methylpentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C78H134N14O25/c1-22-41(10)55(64(109)117-57(54(101)38-94)56(102)53(100)37-93)81-66(111)75(18,23-2)86-63(108)52-32-45(98)34-90(52)69(114)74(16,17)87-67(112)76(19,24-3)88-65(110)72(12,13)83-62(107)51-31-46(99)36-92(51)71(116)78(21,26-5)85-59(104)48(28-40(8)9)80-61(106)50-30-44(97)35-91(50)70(115)77(20,25-4)84-58(103)47(27-39(6)7)79-60(105)49-29-43(96)33-89(49)68(113)73(14,15)82-42(11)95/h39-41,43-57,93-94,96-102H,22-38H2,1-21H3,(H,79,105)(H,80,106)(H,81,111)(H,82,95)(H,83,107)(H,84,103)(H,85,104)(H,86,108)(H,87,112)(H,88,110)/t41-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,75+,76+,77-,78+/m0/s1
InChI Key FXTKDCWUFZIDPM-QPEYCMPISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C78H134N14O25
Molecular Weight 1668.00 g/mol
Exact Mass 1666.96445582 g/mol
Topological Polar Surface Area (TPSA) 581.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -4.75
H-Bond Acceptor 25
H-Bond Donor 19
Rotatable Bonds 40

Synonyms

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CHEMBL2386697

2D Structure

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2D Structure of Clonostachin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5969 59.69%
Caco-2 - 0.8580 85.80%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.6136 61.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8527 85.27%
OATP1B3 inhibitior + 0.9105 91.05%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9452 94.52%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8084 80.84%
CYP3A4 substrate + 0.7404 74.04%
CYP2C9 substrate - 0.7984 79.84%
CYP2D6 substrate - 0.8498 84.98%
CYP3A4 inhibition - 0.8834 88.34%
CYP2C9 inhibition - 0.8808 88.08%
CYP2C19 inhibition - 0.8505 85.05%
CYP2D6 inhibition - 0.9019 90.19%
CYP1A2 inhibition - 0.9148 91.48%
CYP2C8 inhibition + 0.6418 64.18%
CYP inhibitory promiscuity - 0.9309 93.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5728 57.28%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.7635 76.35%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7181 71.81%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5117 51.17%
skin sensitisation - 0.8671 86.71%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6007 60.07%
Acute Oral Toxicity (c) III 0.6145 61.45%
Estrogen receptor binding - 0.5817 58.17%
Androgen receptor binding + 0.7649 76.49%
Thyroid receptor binding + 0.7571 75.71%
Glucocorticoid receptor binding + 0.8346 83.46%
Aromatase binding + 0.8063 80.63%
PPAR gamma + 0.7830 78.30%
Honey bee toxicity - 0.7176 71.76%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.4916 49.16%

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
CHEMBL3837 P07711 Cathepsin L 99.95% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.27% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.04% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.84% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.46% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 96.58% 91.19%
CHEMBL4072 P07858 Cathepsin B 96.33% 93.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 96.29% 97.14%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.56% 98.05%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.19% 94.66%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.63% 98.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.33% 97.21%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 92.54% 97.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.53% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.50% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.40% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 91.26% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.20% 96.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.01% 97.29%
CHEMBL3437 Q16853 Amine oxidase, copper containing 90.99% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.83% 96.90%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 90.73% 87.16%
CHEMBL268 P43235 Cathepsin K 90.25% 96.85%
CHEMBL4073 P09237 Matrix metalloproteinase 7 89.52% 97.56%
CHEMBL283 P08254 Matrix metalloproteinase 3 89.16% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.65% 92.86%
CHEMBL3691 Q13822 Autotaxin 88.04% 96.39%
CHEMBL237 P41145 Kappa opioid receptor 88.02% 98.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.28% 96.47%
CHEMBL206 P03372 Estrogen receptor alpha 87.10% 97.64%
CHEMBL4015 P41597 C-C chemokine receptor type 2 87.05% 98.57%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 86.44% 99.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.20% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.86% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.55% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.54% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.25% 89.50%
CHEMBL299 P17252 Protein kinase C alpha 85.15% 98.03%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.11% 92.12%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.72% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.45% 96.00%
CHEMBL5028 O14672 ADAM10 84.25% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.07% 99.17%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 83.69% 98.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.62% 94.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.29% 97.64%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.16% 95.71%
CHEMBL1873 P00750 Tissue-type plasminogen activator 82.99% 93.33%
CHEMBL202 P00374 Dihydrofolate reductase 82.95% 89.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.50% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.72% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.54% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.52% 90.08%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.49% 91.24%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.37% 96.03%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 81.24% 92.80%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73353449
LOTUS LTS0024194
wikiData Q77503813