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N-[(3R,6S,7R,10S,13S,16S,22R)-13-ethyl-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]-3-hydroxypyridine-2-carboxamide

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 fd6caa2a-93a4-4b60-ab00-31c02d8e6650
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(3R,6S,7R,10S,13S,16S,22R)-13-ethyl-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]-3-hydroxypyridine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H64N8O10/c1-11-30-42(59)52(10)38(29-17-13-12-14-18-29)45(62)63-28(7)35(49-40(57)36-33(54)20-15-21-46-36)39(56)48-31(23-25(2)3)43(60)53-22-16-19-32(53)44(61)50(8)24-34(55)51(9)37(41(58)47-30)27(6)26(4)5/h12-15,17-18,20-21,25-28,30-32,35,37-38,54H,11,16,19,22-24H2,1-10H3,(H,47,58)(H,48,56)(H,49,57)/t27?,28-,30+,31-,32-,35+,37+,38+/m1/s1
InChI Key NPHUKIOGHFYZCW-KTWIDACSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H64N8O10
Molecular Weight 877.00 g/mol
Exact Mass 876.47454027 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 2.02
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(3R,6S,7R,10S,13S,16S,22R)-13-ethyl-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]-3-hydroxypyridine-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5469 54.69%
Caco-2 - 0.8590 85.90%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4078 40.78%
OATP2B1 inhibitior - 0.5728 57.28%
OATP1B1 inhibitior + 0.8247 82.47%
OATP1B3 inhibitior + 0.9129 91.29%
MATE1 inhibitior - 0.8023 80.23%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8835 88.35%
P-glycoprotein inhibitior + 0.7662 76.62%
P-glycoprotein substrate + 0.8898 88.98%
CYP3A4 substrate + 0.7049 70.49%
CYP2C9 substrate + 0.7933 79.33%
CYP2D6 substrate - 0.8772 87.72%
CYP3A4 inhibition - 0.8623 86.23%
CYP2C9 inhibition - 0.8356 83.56%
CYP2C19 inhibition - 0.8390 83.90%
CYP2D6 inhibition - 0.8631 86.31%
CYP1A2 inhibition - 0.9181 91.81%
CYP2C8 inhibition + 0.7656 76.56%
CYP inhibitory promiscuity - 0.9339 93.39%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6291 62.91%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.7958 79.58%
Skin corrosion - 0.9335 93.35%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3733 37.33%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6927 69.27%
skin sensitisation - 0.8869 88.69%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8310 83.10%
Acute Oral Toxicity (c) III 0.5290 52.90%
Estrogen receptor binding + 0.8231 82.31%
Androgen receptor binding + 0.7483 74.83%
Thyroid receptor binding + 0.6021 60.21%
Glucocorticoid receptor binding + 0.7221 72.21%
Aromatase binding + 0.6168 61.68%
PPAR gamma + 0.8030 80.30%
Honey bee toxicity - 0.7202 72.02%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9307 93.07%

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 99.45% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.13% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.03% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.78% 99.23%
CHEMBL333 P08253 Matrix metalloproteinase-2 94.40% 96.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.20% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.06% 97.25%
CHEMBL321 P14780 Matrix metalloproteinase 9 90.76% 92.12%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.43% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.31% 90.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.98% 82.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.19% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.64% 93.03%
CHEMBL3524 P56524 Histone deacetylase 4 85.27% 92.97%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.78% 92.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.59% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.79% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.07% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 82.07% 94.73%
CHEMBL1902 P62942 FK506-binding protein 1A 80.94% 97.05%
CHEMBL4531 P17931 Galectin-3 80.72% 96.90%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.28% 97.64%

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 101283370
LOTUS LTS0212925
wikiData Q105183027