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Nikkomycin I

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 121ca8dd-b3b0-4201-ac77-3239f06284f5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(2S)-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H32N6O13/c1-9(17(36)12-3-2-11(33)6-27-12)15(26)21(39)30-16(22(40)29-13(24(41)42)4-5-14(34)35)20-18(37)19(38)23(44-20)31-7-10(8-32)28-25(31)43/h2-3,6-9,13,15-20,23,33,36-38H,4-5,26H2,1H3,(H,28,43)(H,29,40)(H,30,39)(H,34,35)(H,41,42)/t9-,13-,15-,16-,17-,18-,19+,20+,23+/m0/s1
InChI Key LCKTVQPHDUFHML-LXZPMYIBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H32N6O13
Molecular Weight 624.60 g/mol
Exact Mass 624.20273510 g/mol
Topological Polar Surface Area (TPSA) 311.00 Ų
XlogP -6.60
Atomic LogP (AlogP) -3.68
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 14

Synonyms

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68CGX2YYPQ
Q27896265
(3S,4S)-4-(5-HYDROXY-2-PYRIDINYL)-3-METHYL-L-HOMOSERYL-(6R)-2-AMINO-3,6-ANHYDRO-2-DEOXY-6-C-(4-FORMYL-2,3-DIHYDRO-2-OXO-1H-IMIDAZOL-1-YL)-L-ALLONOYL-L-GLUTAMIC ACID
L-GLUTAMIC ACID, (3S,4S)-4-HYDROXY-4-(5-HYDROXY-2-PYRIDINYL)-L-VALYL-(6R)-2-AMINO-3,6-ANHYDRO-2-DEOXY-6-C-(4-FORMYL-2,3-DIHYDRO-2-OXO-1H-IMIDAZOL-1-YL)-L-ALLONOYL-
L-GLUTAMIC ACID, N-(L-2-(5-(4-FORMYL-2,3-DIHYDRO-2-OXO-1H-IMIDAZOL-1-YL)TETRAHYDRO-3,4-DIHYDROXY-2-FURANYL)-N-((3S,4S)-4-HYDROXY-4-(5-HYDROXY-2-PYRIDINYL)-L-VALYL)GLYCYL)-, (2R-(2.ALPHA.,3.BETA.,4.BETA.,5.ALPHA.))-

2D Structure

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2D Structure of Nikkomycin I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8010 80.10%
Caco-2 - 0.8934 89.34%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Nucleus 0.4485 44.85%
OATP2B1 inhibitior - 0.7144 71.44%
OATP1B1 inhibitior + 0.8605 86.05%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7994 79.94%
BSEP inhibitior - 0.7062 70.62%
P-glycoprotein inhibitior + 0.6158 61.58%
P-glycoprotein substrate + 0.6930 69.30%
CYP3A4 substrate + 0.6815 68.15%
CYP2C9 substrate - 0.6057 60.57%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.9004 90.04%
CYP2C9 inhibition - 0.9245 92.45%
CYP2C19 inhibition - 0.8857 88.57%
CYP2D6 inhibition - 0.8889 88.89%
CYP1A2 inhibition - 0.9198 91.98%
CYP2C8 inhibition + 0.5907 59.07%
CYP inhibitory promiscuity - 0.9494 94.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5672 56.72%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9315 93.15%
Skin irritation - 0.8035 80.35%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.6378 63.78%
Human Ether-a-go-go-Related Gene inhibition - 0.5341 53.41%
Micronuclear + 0.9500 95.00%
Hepatotoxicity + 0.6532 65.32%
skin sensitisation - 0.8929 89.29%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7656 76.56%
Acute Oral Toxicity (c) III 0.6553 65.53%
Estrogen receptor binding + 0.6941 69.41%
Androgen receptor binding + 0.6434 64.34%
Thyroid receptor binding + 0.5193 51.93%
Glucocorticoid receptor binding - 0.5283 52.83%
Aromatase binding + 0.5537 55.37%
PPAR gamma + 0.6419 64.19%
Honey bee toxicity - 0.7950 79.50%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity - 0.7702 77.02%

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 99.25% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.85% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.42% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 97.93% 83.82%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.15% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.76% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.81% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.16% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.63% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 91.00% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.67% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 88.89% 94.73%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.68% 92.29%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.35% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.31% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.67% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.26% 93.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.02% 99.15%
CHEMBL3776 Q14790 Caspase-8 84.45% 97.06%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.96% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.55% 94.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.33% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.81% 94.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.58% 91.11%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.43% 95.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.72% 96.90%

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 101283376
LOTUS LTS0066401
wikiData Q27896265