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N-[(3R,6S,7R,10S,13S,16S,22R,24R)-13-ethyl-24-hydroxy-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 d1437153-9cb9-470d-b414-c71261114399
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(3R,6S,7R,10S,13S,16S,22R,24R)-13-ethyl-24-hydroxy-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/C45H64N8O11/c1-11-30-42(60)52(10)38(28-16-13-12-14-17-28)45(63)64-27(7)35(49-40(58)36-33(55)18-15-19-46-36)39(57)48-31(20-24(2)3)43(61)53-22-29(54)21-32(53)44(62)50(8)23-34(56)51(9)37(41(59)47-30)26(6)25(4)5/h12-19,24-27,29-32,35,37-38,54-55H,11,20-23H2,1-10H3,(H,47,59)(H,48,57)(H,49,58)/t26?,27-,29-,30+,31-,32-,35+,37+,38+/m1/s1
InChI Key RAQOIYFNECDUMG-YTKPKGNYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H64N8O11
Molecular Weight 893.00 g/mol
Exact Mass 892.46945489 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 1.00
H-Bond Acceptor 12
H-Bond Donor 5
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,24R)-13-ethyl-24-hydroxy-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 + 0.5880 58.80%
Caco-2 - 0.8646 86.46%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4639 46.39%
OATP2B1 inhibitior - 0.5763 57.63%
OATP1B1 inhibitior + 0.8168 81.68%
OATP1B3 inhibitior + 0.9123 91.23%
MATE1 inhibitior - 0.7069 70.69%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8445 84.45%
P-glycoprotein inhibitior + 0.7542 75.42%
P-glycoprotein substrate + 0.8886 88.86%
CYP3A4 substrate + 0.7136 71.36%
CYP2C9 substrate + 0.6019 60.19%
CYP2D6 substrate - 0.8615 86.15%
CYP3A4 inhibition - 0.9209 92.09%
CYP2C9 inhibition - 0.8287 82.87%
CYP2C19 inhibition - 0.8070 80.70%
CYP2D6 inhibition - 0.8633 86.33%
CYP1A2 inhibition - 0.9119 91.19%
CYP2C8 inhibition + 0.7521 75.21%
CYP inhibitory promiscuity - 0.9293 92.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5929 59.29%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9108 91.08%
Skin irritation - 0.7937 79.37%
Skin corrosion - 0.9344 93.44%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4258 42.58%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6389 63.89%
skin sensitisation - 0.8797 87.97%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8251 82.51%
Acute Oral Toxicity (c) III 0.5558 55.58%
Estrogen receptor binding + 0.8227 82.27%
Androgen receptor binding + 0.7571 75.71%
Thyroid receptor binding + 0.5874 58.74%
Glucocorticoid receptor binding + 0.7057 70.57%
Aromatase binding + 0.5936 59.36%
PPAR gamma + 0.8097 80.97%
Honey bee toxicity - 0.6706 67.06%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9459 94.59%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.40% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.86% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.67% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.24% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 94.01% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.72% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.45% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.88% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.08% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.89% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 85.29% 98.59%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.82% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 84.44% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.33% 99.17%
CHEMBL321 P14780 Matrix metalloproteinase 9 83.46% 92.12%
CHEMBL3891 P07384 Calpain 1 83.13% 93.04%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.77% 82.38%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 82.55% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.08% 90.71%

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 101283372
LOTUS LTS0196788
wikiData Q105232817