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Nisamycin

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 40f4a2c7-7bf3-437c-ac84-e64eb37949b5
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name (2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H27NO6/c26-19(13-8-7-12-17-10-4-3-5-11-17)25-18-16-24(30,23-22(31-23)21(18)29)15-9-2-1-6-14-20(27)28/h1-2,6-9,12-17,22-23,30H,3-5,10-11H2,(H,25,26)(H,27,28)/b2-1+,12-7+,13-8+,14-6+,15-9+/t22-,23-,24+/m0/s1
InChI Key BUSGWUFLNHIBPT-XYBORKQMSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C24H27NO6
Molecular Weight 425.50 g/mol
Exact Mass 425.18383758 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.51
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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150829-93-9
(2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]hepta-2,4,6-trienoic acid
2,4,6-Heptatrienoic acid, 7-(4-((5-cyclohexyl-1-oxo-2,4-pentadienyl)amino)-2-hydroxy-5-oxo-7-oxabicyclo(4.1.0)hept-3-en-2-yl)-, (1S-(1alpha,2beta,2(2E,4E,6E),4(2E,4E),6alpha))-
(2E,4E,6E)-7-((1S,2R,6R)-4-(((2E,4E)-5-cyclohexylpenta-2,4-dienoyl)amino)-2-hydroxy-5-oxo-7-oxabicyclo(4.1.0)hept-3-en-2-yl)hepta-2,4,6-trienoic acid
RefChem:166011
SCHEMBL61245
orb3024332
CHEBI:197712
HY-N14496
TN10589

2D Structure

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2D Structure of Nisamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6145 61.45%
Caco-2 - 0.8757 87.57%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5705 57.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9056 90.56%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 0.9646 96.46%
OCT2 inhibitior - 0.9072 90.72%
BSEP inhibitior - 0.7768 77.68%
P-glycoprotein inhibitior + 0.5931 59.31%
P-glycoprotein substrate - 0.7529 75.29%
CYP3A4 substrate + 0.6333 63.33%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.8802 88.02%
CYP3A4 inhibition - 0.9570 95.70%
CYP2C9 inhibition - 0.8664 86.64%
CYP2C19 inhibition - 0.7986 79.86%
CYP2D6 inhibition - 0.9190 91.90%
CYP1A2 inhibition - 0.8170 81.70%
CYP2C8 inhibition + 0.4706 47.06%
CYP inhibitory promiscuity - 0.9139 91.39%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9243 92.43%
Carcinogenicity (trinary) Non-required 0.5736 57.36%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.9393 93.93%
Skin irritation - 0.7296 72.96%
Skin corrosion - 0.9330 93.30%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4930 49.30%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8265 82.65%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.6638 66.38%
Acute Oral Toxicity (c) III 0.5550 55.50%
Estrogen receptor binding + 0.7044 70.44%
Androgen receptor binding + 0.7010 70.10%
Thyroid receptor binding - 0.5993 59.93%
Glucocorticoid receptor binding - 0.5197 51.97%
Aromatase binding + 0.5451 54.51%
PPAR gamma + 0.6612 66.12%
Honey bee toxicity - 0.8977 89.77%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8703 87.03%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.78% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.35% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 89.95% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.59% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.92% 93.04%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.73% 83.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.75% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.04% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.39% 86.33%

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 6444288
LOTUS LTS0119268
wikiData Q75053401