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Cystobactamid 934-2

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 f261f91a-96b8-4c80-b46e-76712d44b5b6
Taxonomy Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides
IUPAC Name 3-butan-2-yloxy-4-[[4-[[4-[[(3S)-3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H46N6O15/c1-6-25(4)68-36-23-29(46(60)61)13-21-34(36)50-44(58)33-20-22-35(39(38(33)54)67-24(2)3)51-42(56)26-7-16-31(17-8-26)49-45(59)40(66-5)37(47(62)63)52-43(57)27-9-14-30(15-10-27)48-41(55)28-11-18-32(19-12-28)53(64)65/h7-25,37,40,54H,6H2,1-5H3,(H,48,55)(H,49,59)(H,50,58)(H,51,56)(H,52,57)(H,60,61)(H,62,63)/t25?,37-,40?/m0/s1
InChI Key SDUQIQZQDLXYQH-UGNGEPNOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H46N6O15
Molecular Weight 934.90 g/mol
Exact Mass 934.30211478 g/mol
Topological Polar Surface Area (TPSA) 314.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 6.56
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 20

Synonyms

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3-butan-2-yloxy-4-[[4-[[4-[[(3S)-3-carboxy-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
3-(Butan-2-yloxy)-4-(((4-(4-((3S)-3-carboxy-3-((4-((hydroxy(4-nitrophenyl)methylidene)amino)phenyl)formamido)-2-methoxypropanamido)benzamido)-2-hydroxy-3-(propan-2-yloxy)phenyl)(hydroxy)methylidene)amino)benzoate
3-(Butan-2-yloxy)-4-{[(4-{4-[(3S)-3-carboxy-3-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-2-methoxypropanamido]benzamido}-2-hydroxy-3-(propan-2-yloxy)phenyl)(hydroxy)methylidene]amino}benzoate
3-butan-2-yloxy-4-((4-((4-(((3S)-3-carboxy-2-methoxy-3-((4-((4-nitrobenzoyl)amino)benzoyl)amino)propanoyl)amino)benzoyl)amino)-2-hydroxy-3-propan-2-yloxybenzoyl)amino)benzoic acid
RefChem:130258
CHEBI:219926

2D Structure

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2D Structure of Cystobactamid 934-2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6462 64.62%
Caco-2 - 0.8597 85.97%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.6828 68.28%
OATP2B1 inhibitior + 0.5686 56.86%
OATP1B1 inhibitior + 0.7983 79.83%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.8095 80.95%
P-glycoprotein inhibitior + 0.7522 75.22%
P-glycoprotein substrate + 0.7346 73.46%
CYP3A4 substrate + 0.6909 69.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8738 87.38%
CYP3A4 inhibition + 0.5641 56.41%
CYP2C9 inhibition - 0.5332 53.32%
CYP2C19 inhibition + 0.5364 53.64%
CYP2D6 inhibition - 0.9067 90.67%
CYP1A2 inhibition - 0.7755 77.55%
CYP2C8 inhibition + 0.7998 79.98%
CYP inhibitory promiscuity - 0.5993 59.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.6278 62.78%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.8440 84.40%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7206 72.06%
Micronuclear + 0.9300 93.00%
Hepatotoxicity + 0.5681 56.81%
skin sensitisation - 0.8829 88.29%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.6299 62.99%
Nephrotoxicity + 0.7365 73.65%
Acute Oral Toxicity (c) III 0.6235 62.35%
Estrogen receptor binding + 0.7964 79.64%
Androgen receptor binding + 0.8342 83.42%
Thyroid receptor binding + 0.6138 61.38%
Glucocorticoid receptor binding + 0.6469 64.69%
Aromatase binding + 0.6482 64.82%
PPAR gamma + 0.7427 74.27%
Honey bee toxicity - 0.8419 84.19%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6252 62.52%
Fish aquatic toxicity + 0.9890 98.90%

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
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 98.73% 89.34%
CHEMBL1255126 O15151 Protein Mdm4 97.85% 90.20%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.20% 96.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.66% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.33% 86.33%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 94.79% 95.42%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 93.28% 87.67%
CHEMBL3085 P43003 Excitatory amino acid transporter 1 93.01% 94.67%
CHEMBL3401 O75469 Pregnane X receptor 92.27% 94.73%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 92.16% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.66% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.35% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.30% 91.07%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.18% 92.88%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.09% 96.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 89.07% 94.42%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.79% 94.45%
CHEMBL4208 P20618 Proteasome component C5 88.62% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.90% 91.19%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 87.43% 95.39%
CHEMBL2535 P11166 Glucose transporter 86.40% 98.75%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.79% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.70% 97.36%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.52% 81.11%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.15% 92.68%
CHEMBL3308 P55212 Caspase-6 84.95% 97.56%
CHEMBL1914 P06276 Butyrylcholinesterase 84.44% 95.00%
CHEMBL2104 Q99571 P2X purinoceptor 4 83.98% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.96% 95.56%
CHEMBL220 P22303 Acetylcholinesterase 83.84% 94.45%
CHEMBL4973 P43004 Excitatory amino acid transporter 2 83.81% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.62% 93.56%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 82.97% 90.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.89% 89.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.97% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.36% 90.71%

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 146684635
LOTUS LTS0129867
wikiData Q105250851