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Cystobactamid 905-2

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 67a98579-630a-4721-bf4a-c951a7d0ed39
Taxonomy Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides
IUPAC Name 4-[[4-[[4-[[(2S,3R)-4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-ethoxybenzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H43N7O14/c1-5-65-34-22-27(45(60)61)12-20-32(34)49-43(58)31-19-21-33(37(36(31)53)66-23(2)3)50-41(56)24-6-15-29(16-7-24)48-44(59)35(38(64-4)39(46)54)51-42(57)25-8-13-28(14-9-25)47-40(55)26-10-17-30(18-11-26)52(62)63/h6-23,35,38,53H,5H2,1-4H3,(H2,46,54)(H,47,55)(H,48,59)(H,49,58)(H,50,56)(H,51,57)(H,60,61)/t35-,38+/m0/s1
InChI Key VIQRTJTYLOOEMK-ZGAWMTGXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H43N7O14
Molecular Weight 905.90 g/mol
Exact Mass 905.28679907 g/mol
Topological Polar Surface Area (TPSA) 320.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.18
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Cystobactamid 905-2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5137 51.37%
Caco-2 - 0.8584 85.84%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability + 0.8000 80.00%
Subcellular localzation Mitochondria 0.7122 71.22%
OATP2B1 inhibitior + 0.5713 57.13%
OATP1B1 inhibitior + 0.8496 84.96%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9550 95.50%
P-glycoprotein inhibitior + 0.7554 75.54%
P-glycoprotein substrate + 0.7992 79.92%
CYP3A4 substrate + 0.6950 69.50%
CYP2C9 substrate - 0.8094 80.94%
CYP2D6 substrate - 0.8755 87.55%
CYP3A4 inhibition - 0.6536 65.36%
CYP2C9 inhibition - 0.6374 63.74%
CYP2C19 inhibition - 0.5437 54.37%
CYP2D6 inhibition - 0.9091 90.91%
CYP1A2 inhibition - 0.7853 78.53%
CYP2C8 inhibition + 0.8179 81.79%
CYP inhibitory promiscuity - 0.6724 67.24%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.6411 64.11%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.8301 83.01%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6597 65.97%
Micronuclear + 0.9500 95.00%
Hepatotoxicity + 0.6056 60.56%
skin sensitisation - 0.8748 87.48%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.5674 56.74%
Nephrotoxicity + 0.6650 66.50%
Acute Oral Toxicity (c) III 0.6422 64.22%
Estrogen receptor binding + 0.8056 80.56%
Androgen receptor binding + 0.8310 83.10%
Thyroid receptor binding + 0.6163 61.63%
Glucocorticoid receptor binding + 0.6517 65.17%
Aromatase binding + 0.6489 64.89%
PPAR gamma + 0.7310 73.10%
Honey bee toxicity - 0.8254 82.54%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9835 98.35%

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 98.87% 89.34%
CHEMBL1255126 O15151 Protein Mdm4 97.66% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.51% 99.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.75% 96.38%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 94.71% 95.42%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.63% 86.33%
CHEMBL1914 P06276 Butyrylcholinesterase 93.60% 95.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 93.33% 87.67%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 93.28% 81.11%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 93.07% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 92.98% 94.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 92.75% 94.42%
CHEMBL2535 P11166 Glucose transporter 92.65% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 91.06% 94.73%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 90.95% 92.68%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.94% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.26% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.07% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.27% 96.09%
CHEMBL3085 P43003 Excitatory amino acid transporter 1 87.79% 94.67%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.65% 97.21%
CHEMBL4208 P20618 Proteasome component C5 87.12% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.95% 91.19%
CHEMBL3902 P09211 Glutathione S-transferase Pi 85.71% 93.81%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.02% 96.90%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.86% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.92% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.73% 99.23%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 82.66% 95.39%
CHEMBL3308 P55212 Caspase-6 82.43% 97.56%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.90% 80.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.63% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.96% 97.36%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.47% 92.88%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 80.35% 89.23%

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 146684634
LOTUS LTS0110877
wikiData Q105286965