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2-({[3-Ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),5,8,12(16),13-pentaen-4-yl](hydroxy)methylidene}amino)acetic acid

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 f94d3f1e-dd27-4781-a7d6-1f93952c3014
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H34N4O8/c1-6-23(4)19(22(34)25-10-15(29)30)27-20(32)16(11(2)3)26-21(33)17(24-5)18(31)12-7-8-13(28)14(9-12)35-23/h7-9,11,16-19,24,28,31H,6,10H2,1-5H3,(H,25,34)(H,26,33)(H,27,32)(H,29,30)
InChI Key GDXLZSYACWZHOC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H34N4O8
Molecular Weight 494.50 g/mol
Exact Mass 494.23766406 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -0.60
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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2-({[3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),5,8,12(16),13-pentaen-4-yl](hydroxy)methylidene}amino)acetic acid
2-[[3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid

2D Structure

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2D Structure of 2-({[3-Ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),5,8,12(16),13-pentaen-4-yl](hydroxy)methylidene}amino)acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5708 57.08%
Caco-2 - 0.8549 85.49%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Nucleus 0.3834 38.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8429 84.29%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6016 60.16%
P-glycoprotein inhibitior - 0.5565 55.65%
P-glycoprotein substrate + 0.6120 61.20%
CYP3A4 substrate + 0.6216 62.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7581 75.81%
CYP3A4 inhibition - 0.8982 89.82%
CYP2C9 inhibition - 0.8849 88.49%
CYP2C19 inhibition - 0.8991 89.91%
CYP2D6 inhibition - 0.9239 92.39%
CYP1A2 inhibition - 0.7933 79.33%
CYP2C8 inhibition + 0.5617 56.17%
CYP inhibitory promiscuity - 0.9521 95.21%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6403 64.03%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9628 96.28%
Skin irritation - 0.7865 78.65%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5219 52.19%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5214 52.14%
skin sensitisation - 0.8473 84.73%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8662 86.62%
Acute Oral Toxicity (c) III 0.6394 63.94%
Estrogen receptor binding + 0.5610 56.10%
Androgen receptor binding + 0.6052 60.52%
Thyroid receptor binding - 0.5129 51.29%
Glucocorticoid receptor binding + 0.6998 69.98%
Aromatase binding + 0.5937 59.37%
PPAR gamma + 0.6011 60.11%
Honey bee toxicity - 0.8395 83.95%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity - 0.5000 50.00%

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
CHEMBL2581 P07339 Cathepsin D 99.53% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.46% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.19% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.40% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.40% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.93% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.70% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.42% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.15% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.25% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.86% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.46% 93.40%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.69% 85.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.15% 99.17%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.95% 80.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.85% 92.88%
CHEMBL4208 P20618 Proteasome component C5 82.62% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 82.00% 94.73%

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 72773471
LOTUS LTS0192326
wikiData Q104167081