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Coralmycin E

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 19898981-e294-4c47-9065-cbd8155fbcf6
Taxonomy Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides
IUPAC Name 4-[[4-[[4-[[(2S,3R)-4-amino-2-[(4-aminobenzoyl)amino]-3-methoxy-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H42N6O11/c1-19(2)55-29-18-23(39(52)53)10-16-27(29)43-37(50)26-15-17-28(32(31(26)46)56-20(3)4)44-35(48)22-8-13-25(14-9-22)42-38(51)30(33(54-5)34(41)47)45-36(49)21-6-11-24(40)12-7-21/h6-20,30,33,46H,40H2,1-5H3,(H2,41,47)(H,42,51)(H,43,50)(H,44,48)(H,45,49)(H,52,53)/t30-,33+/m0/s1
InChI Key LAOBDMPGTQWUAL-BZKUTMRRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H42N6O11
Molecular Weight 770.80 g/mol
Exact Mass 770.29115618 g/mol
Topological Polar Surface Area (TPSA) 271.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Coralmycin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5473 54.73%
Caco-2 - 0.8586 85.86%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.7019 70.19%
OATP2B1 inhibitior + 0.5809 58.09%
OATP1B1 inhibitior + 0.8912 89.12%
OATP1B3 inhibitior + 0.9189 91.89%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9309 93.09%
P-glycoprotein inhibitior + 0.7605 76.05%
P-glycoprotein substrate + 0.8191 81.91%
CYP3A4 substrate + 0.6230 62.30%
CYP2C9 substrate - 0.8110 81.10%
CYP2D6 substrate - 0.8270 82.70%
CYP3A4 inhibition - 0.6825 68.25%
CYP2C9 inhibition - 0.8650 86.50%
CYP2C19 inhibition - 0.8704 87.04%
CYP2D6 inhibition - 0.9547 95.47%
CYP1A2 inhibition - 0.7610 76.10%
CYP2C8 inhibition + 0.7404 74.04%
CYP inhibitory promiscuity - 0.8530 85.30%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7477 74.77%
Carcinogenicity (trinary) Non-required 0.6459 64.59%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9039 90.39%
Skin irritation - 0.8859 88.59%
Skin corrosion - 0.9563 95.63%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4050 40.50%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5069 50.69%
skin sensitisation - 0.9266 92.66%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity + 0.6202 62.02%
Acute Oral Toxicity (c) III 0.6531 65.31%
Estrogen receptor binding + 0.7897 78.97%
Androgen receptor binding + 0.8538 85.38%
Thyroid receptor binding + 0.6094 60.94%
Glucocorticoid receptor binding + 0.6991 69.91%
Aromatase binding + 0.6369 63.69%
PPAR gamma + 0.7347 73.47%
Honey bee toxicity - 0.8613 86.13%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6152 61.52%
Fish aquatic toxicity + 0.9500 95.00%

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 98.32% 89.34%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 96.92% 94.42%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 95.85% 95.42%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.18% 81.11%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 94.91% 87.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.93% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 93.33% 90.20%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.62% 96.38%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 92.49% 95.48%
CHEMBL2535 P11166 Glucose transporter 91.25% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.19% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 91.18% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.06% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.44% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 89.24% 95.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.21% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.98% 96.00%
CHEMBL4208 P20618 Proteasome component C5 87.84% 90.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.80% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.51% 97.21%
CHEMBL3085 P43003 Excitatory amino acid transporter 1 86.16% 94.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.09% 91.07%
CHEMBL3308 P55212 Caspase-6 85.67% 97.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.98% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.97% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 84.65% 94.73%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.41% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.44% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.03% 96.90%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.68% 92.68%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.78% 95.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.53% 89.62%

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 146682694
LOTUS LTS0220906
wikiData Q105148795