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Niddamycin

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 c6e0a7d6-f418-4b0a-bb26-ee8e8854a72a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name [6-[4-(dimethylamino)-5-hydroxy-6-[[(11Z,13E)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
SMILES (Canonical) CC1CC=CC=CC(=O)C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C
SMILES (Isomeric) CC1C/C=C/C=C\C(=O)C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C
InChI InChI=1S/C40H65NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-27,29,32-39,44,47-48H,14,16,18-21H2,1-10H3/b12-11+,15-13-
InChI Key SSANHLOZXYEHCY-UDPMFAINSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C40H65NO14
Molecular Weight 783.90 g/mol
Exact Mass 783.44050575 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.65
H-Bond Acceptor 15
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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[6-[4-(dimethylamino)-5-hydroxy-6-[[(11Z,13E)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
20283-69-6
3-Desacetylcarbomycin-B
F-3463
9-Deoxy-9-oxoleucomycin V 4B (3-methylbutanoate)
9-Deoxy-9-oxoleucomycin V 4B-(3-methylbutanoate)
Leucomycin V, 9-deoxy-9-oxo-, 4B-(3-methylbutanoate)
SSANHLOZXYEHCY-UDPMFAINSA-N

2D Structure

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2D Structure of Niddamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4910 49.10%
Caco-2 - 0.8594 85.94%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Mitochondria 0.5154 51.54%
OATP2B1 inhibitior - 0.8622 86.22%
OATP1B1 inhibitior + 0.8602 86.02%
OATP1B3 inhibitior + 0.9405 94.05%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9017 90.17%
P-glycoprotein inhibitior + 0.7643 76.43%
P-glycoprotein substrate + 0.8215 82.15%
CYP3A4 substrate + 0.6459 64.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8858 88.58%
CYP3A4 inhibition - 0.8590 85.90%
CYP2C9 inhibition - 0.9204 92.04%
CYP2C19 inhibition - 0.8956 89.56%
CYP2D6 inhibition - 0.9053 90.53%
CYP1A2 inhibition - 0.8907 89.07%
CYP2C8 inhibition + 0.6546 65.46%
CYP inhibitory promiscuity - 0.9484 94.84%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4741 47.41%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9152 91.52%
Skin irritation - 0.7914 79.14%
Skin corrosion - 0.9206 92.06%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7377 73.77%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.7219 72.19%
skin sensitisation - 0.8624 86.24%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7350 73.50%
Acute Oral Toxicity (c) IV 0.5674 56.74%
Estrogen receptor binding + 0.6553 65.53%
Androgen receptor binding + 0.6771 67.71%
Thyroid receptor binding - 0.5095 50.95%
Glucocorticoid receptor binding + 0.6791 67.91%
Aromatase binding - 0.5174 51.74%
PPAR gamma + 0.7779 77.79%
Honey bee toxicity - 0.5834 58.34%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.3763 37.63%

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 98.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.31% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.54% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 92.25% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.76% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.08% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.30% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.13% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.49% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.11% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.08% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.74% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.62% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.01% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.73% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.57% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.55% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.74% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.06% 100.00%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 83.00% 91.83%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.52% 85.31%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.38% 94.33%
CHEMBL4015 P41597 C-C chemokine receptor type 2 81.89% 98.57%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 81.44% 88.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.28% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.17% 92.88%

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 6440864
LOTUS LTS0047743
wikiData Q105259556