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[(5R,6E,8E,10E,13S,14S,15R,16E)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl] (2R)-2-(2-methylpropanoylamino)propanoate

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 c8795a42-44c3-4f01-a479-c324de6b6137
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(5R,6E,8E,10E,13S,14S,15R,16E)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl] (2R)-2-(2-methylpropanoylamino)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H44N2O8/c1-20(2)32(40)34-23(5)33(41)43-28-16-11-9-7-8-10-15-26(42-6)19-29(37)35-27-18-25(36)17-24(31(27)39)14-12-13-21(3)30(38)22(28)4/h7-11,13,15,17-18,20,22-23,26,28,30,38H,12,14,16,19H2,1-6H3,(H,34,40)(H,35,37)/b8-7+,11-9+,15-10+,21-13+/t22-,23-,26+,28+,30+/m1/s1
InChI Key FABHXZUMVLPNFU-PTAMWMRPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H44N2O8
Molecular Weight 596.70 g/mol
Exact Mass 596.30976637 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(5R,6E,8E,10E,13S,14S,15R,16E)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl] (2R)-2-(2-methylpropanoylamino)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9043 90.43%
Caco-2 - 0.7794 77.94%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7881 78.81%
OATP2B1 inhibitior + 0.7166 71.66%
OATP1B1 inhibitior + 0.8528 85.28%
OATP1B3 inhibitior + 0.9320 93.20%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7072 70.72%
BSEP inhibitior + 0.9238 92.38%
P-glycoprotein inhibitior + 0.8645 86.45%
P-glycoprotein substrate + 0.7606 76.06%
CYP3A4 substrate + 0.7073 70.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition - 0.9114 91.14%
CYP2C9 inhibition - 0.8225 82.25%
CYP2C19 inhibition - 0.8315 83.15%
CYP2D6 inhibition - 0.9286 92.86%
CYP1A2 inhibition - 0.8505 85.05%
CYP2C8 inhibition + 0.6252 62.52%
CYP inhibitory promiscuity - 0.9142 91.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9425 94.25%
Carcinogenicity (trinary) Non-required 0.5638 56.38%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9464 94.64%
Skin irritation - 0.7638 76.38%
Skin corrosion - 0.9329 93.29%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8506 85.06%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8756 87.56%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6069 60.69%
Estrogen receptor binding + 0.7373 73.73%
Androgen receptor binding + 0.7633 76.33%
Thyroid receptor binding + 0.5445 54.45%
Glucocorticoid receptor binding + 0.7927 79.27%
Aromatase binding + 0.5347 53.47%
PPAR gamma + 0.7370 73.70%
Honey bee toxicity - 0.6770 67.70%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.5870 58.70%

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 98.33% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.31% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 95.29% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.04% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.55% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.36% 95.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.97% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 91.71% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.22% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.60% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.10% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.91% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.95% 93.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.64% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.60% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.30% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.28% 91.07%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.04% 94.66%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.91% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.59% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.22% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.59% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.42% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.40% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.86% 100.00%

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 163194972
LOTUS LTS0175932
wikiData Q104992144