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Amamistatin B

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 16fa6dcf-2cd9-4ef0-84c9-f899129becc8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(3S)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2,2-dimethyl-1-oxodecan-3-yl] (2R)-6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate
SMILES (Canonical) CCCCCCCC(C(C)(C)C(=O)NC1CCCCN(C1=O)O)OC(=O)C(CCCCN(C=O)O)NC(=O)C2=C(OC(=N2)C3=CC=CC=C3O)C
SMILES (Isomeric) CCCCCCC[C@@H](C(C)(C)C(=O)N[C@H]1CCCCN(C1=O)O)OC(=O)[C@@H](CCCCN(C=O)O)NC(=O)C2=C(OC(=N2)C3=CC=CC=C3O)C
InChI InChI=1S/C36H53N5O10/c1-5-6-7-8-9-20-29(36(3,4)35(47)38-26-17-13-15-22-41(49)33(26)45)51-34(46)27(18-12-14-21-40(48)23-42)37-31(44)30-24(2)50-32(39-30)25-16-10-11-19-28(25)43/h10-11,16,19,23,26-27,29,43,48-49H,5-9,12-15,17-18,20-22H2,1-4H3,(H,37,44)(H,38,47)/t26-,27+,29-/m0/s1
InChI Key ZCNZVZVNVGHAHB-GKRYNVPLSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C36H53N5O10
Molecular Weight 715.80 g/mol
Exact Mass 715.37924290 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.66
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 20

Synonyms

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SCHEMBL1230188
CHEBI:188831
[(3S)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2,2-dimethyl-1-oxodecan-3-yl] (2R)-6-[ormyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate

2D Structure

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2D Structure of Amamistatin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8468 84.68%
Caco-2 - 0.8545 85.45%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4370 43.70%
OATP2B1 inhibitior - 0.7151 71.51%
OATP1B1 inhibitior + 0.8413 84.13%
OATP1B3 inhibitior + 0.9181 91.81%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8561 85.61%
BSEP inhibitior + 0.9560 95.60%
P-glycoprotein inhibitior + 0.7665 76.65%
P-glycoprotein substrate + 0.8032 80.32%
CYP3A4 substrate + 0.7443 74.43%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8831 88.31%
CYP3A4 inhibition + 0.8228 82.28%
CYP2C9 inhibition - 0.6971 69.71%
CYP2C19 inhibition - 0.6358 63.58%
CYP2D6 inhibition - 0.8514 85.14%
CYP1A2 inhibition - 0.8193 81.93%
CYP2C8 inhibition + 0.7310 73.10%
CYP inhibitory promiscuity + 0.5831 58.31%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.5614 56.14%
Eye corrosion - 0.9812 98.12%
Eye irritation - 0.9223 92.23%
Skin irritation - 0.7691 76.91%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5371 53.71%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5218 52.18%
skin sensitisation - 0.8454 84.54%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6562 65.62%
Acute Oral Toxicity (c) III 0.5891 58.91%
Estrogen receptor binding + 0.8414 84.14%
Androgen receptor binding + 0.6869 68.69%
Thyroid receptor binding + 0.5765 57.65%
Glucocorticoid receptor binding + 0.7160 71.60%
Aromatase binding + 0.6456 64.56%
PPAR gamma + 0.7239 72.39%
Honey bee toxicity - 0.7637 76.37%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6491 64.91%
Fish aquatic toxicity + 0.9815 98.15%

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
CHEMBL240 Q12809 HERG 99.89% 89.76%
CHEMBL2581 P07339 Cathepsin D 99.62% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.78% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.39% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.15% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.28% 95.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 94.23% 91.81%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.23% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.76% 98.33%
CHEMBL5028 O14672 ADAM10 91.33% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.06% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.01% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 88.51% 94.73%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 87.79% 80.78%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.49% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 87.02% 92.97%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.44% 97.64%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.91% 93.65%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.34% 93.03%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 83.30% 95.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.22% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.98% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.97% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.80% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.53% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.74% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.55% 83.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.31% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.26% 93.10%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.12% 96.38%
CHEMBL3891 P07384 Calpain 1 80.04% 93.04%

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 135438025
LOTUS LTS0051301
wikiData Q75052738