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Esmeraldin B

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 29fb93b2-d8ec-4961-aca3-212cdbdbe9c0
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Triarylamines
IUPAC Name 11-[1-(2-hydroxy-6-methylbenzoyl)oxyethyl]-16-methyl-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H28N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19,40,43H,1-3H3,(H,44,45)(H,46,47)
InChI Key UFEIYIBAKOKKBK-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C38H28N4O7
Molecular Weight 652.60 g/mol
Exact Mass 652.19579924 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 8.10
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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119958-58-6
DTXSID30332129
11-(1-(2-hydroxy-6-methylbenzoyl)oxyethyl)-16-methyl-1,6,13,22-tetrazaheptacyclo(15.11.1.02,15.05,14.07,12.021,29.023,28)nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid
11-[1-(2-hydroxy-6-methylbenzoyl)oxyethyl]-16-methyl-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid
RefChem:1084268
DTXCID30283223
C12310
ACMC-20mond
AC1L9F4U
Esmareldine B
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Esmeraldin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8037 80.37%
Caco-2 - 0.8391 83.91%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.5852 58.52%
OATP2B1 inhibitior + 0.7129 71.29%
OATP1B1 inhibitior + 0.8730 87.30%
OATP1B3 inhibitior + 0.9089 90.89%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9368 93.68%
P-glycoprotein inhibitior + 0.8318 83.18%
P-glycoprotein substrate + 0.6958 69.58%
CYP3A4 substrate + 0.6829 68.29%
CYP2C9 substrate - 0.5830 58.30%
CYP2D6 substrate - 0.9105 91.05%
CYP3A4 inhibition - 0.9403 94.03%
CYP2C9 inhibition - 0.8792 87.92%
CYP2C19 inhibition - 0.8143 81.43%
CYP2D6 inhibition - 0.8751 87.51%
CYP1A2 inhibition + 0.6451 64.51%
CYP2C8 inhibition + 0.7787 77.87%
CYP inhibitory promiscuity - 0.7623 76.23%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9326 93.26%
Carcinogenicity (trinary) Non-required 0.4774 47.74%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9133 91.33%
Skin irritation - 0.8421 84.21%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7501 75.01%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.9381 93.81%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8851 88.51%
Acute Oral Toxicity (c) III 0.6313 63.13%
Estrogen receptor binding + 0.7791 77.91%
Androgen receptor binding + 0.7847 78.47%
Thyroid receptor binding + 0.6532 65.32%
Glucocorticoid receptor binding + 0.7602 76.02%
Aromatase binding + 0.5552 55.52%
PPAR gamma + 0.7241 72.41%
Honey bee toxicity - 0.7153 71.53%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8784 87.84%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.45% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.91% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.78% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.74% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.54% 93.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.28% 99.15%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.86% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.77% 86.33%
CHEMBL2535 P11166 Glucose transporter 90.73% 98.75%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 89.93% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.64% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.41% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.30% 95.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.01% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.41% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.40% 95.56%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 84.42% 95.70%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.04% 95.34%
CHEMBL5028 O14672 ADAM10 83.38% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.31% 89.44%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.30% 94.00%
CHEMBL4302 P08183 P-glycoprotein 1 83.17% 92.98%
CHEMBL1914 P06276 Butyrylcholinesterase 83.13% 95.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 81.33% 95.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 443757
LOTUS LTS0220182
wikiData Q27114422