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2-formamido-N-[21-hydroxy-6-[(4-methoxyphenyl)methyl]-10,14-dimethyl-16-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-3,13-di(propan-2-yl)-11-oxa-1,4,7,14,17,23-hexazabicyclo[17.4.0]tricosan-9-yl]-3-methylbutanamide

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 7d14150d-91df-466f-896d-f80177d7c17d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-formamido-N-[21-hydroxy-6-[(4-methoxyphenyl)methyl]-10,14-dimethyl-16-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-3,13-di(propan-2-yl)-11-oxa-1,4,7,14,17,23-hexazabicyclo[17.4.0]tricosan-9-yl]-3-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H66N8O11/c1-21(2)16-30-40(57)49(10)35(24(7)8)42(59)61-25(9)34(48-38(55)32(22(3)4)43-20-51)39(56)45-29(17-26-12-14-28(60-11)15-13-26)36(53)47-33(23(5)6)41(58)50-31(37(54)46-30)18-27(52)19-44-50/h12-15,20-25,27,29-35,44,52H,16-19H2,1-11H3,(H,43,51)(H,45,56)(H,46,54)(H,47,53)(H,48,55)
InChI Key AVKYRWJIYHSTKI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H66N8O11
Molecular Weight 859.00 g/mol
Exact Mass 858.48510495 g/mol
Topological Polar Surface Area (TPSA) 254.00 Ų
XlogP 3.20
Atomic LogP (AlogP) -0.46
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-formamido-N-[21-hydroxy-6-[(4-methoxyphenyl)methyl]-10,14-dimethyl-16-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-3,13-di(propan-2-yl)-11-oxa-1,4,7,14,17,23-hexazabicyclo[17.4.0]tricosan-9-yl]-3-methylbutanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7335 73.35%
Caco-2 - 0.8599 85.99%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4202 42.02%
OATP2B1 inhibitior + 0.5721 57.21%
OATP1B1 inhibitior + 0.8152 81.52%
OATP1B3 inhibitior + 0.9216 92.16%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8024 80.24%
P-glycoprotein inhibitior + 0.7518 75.18%
P-glycoprotein substrate + 0.8665 86.65%
CYP3A4 substrate + 0.7257 72.57%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.7497 74.97%
CYP3A4 inhibition - 0.9151 91.51%
CYP2C9 inhibition - 0.7538 75.38%
CYP2C19 inhibition - 0.7954 79.54%
CYP2D6 inhibition - 0.8933 89.33%
CYP1A2 inhibition - 0.8678 86.78%
CYP2C8 inhibition + 0.6735 67.35%
CYP inhibitory promiscuity - 0.9662 96.62%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.5921 59.21%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.7858 78.58%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4194 41.94%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5531 55.31%
skin sensitisation - 0.8559 85.59%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7305 73.05%
Acute Oral Toxicity (c) III 0.6515 65.15%
Estrogen receptor binding + 0.7957 79.57%
Androgen receptor binding + 0.7034 70.34%
Thyroid receptor binding + 0.5926 59.26%
Glucocorticoid receptor binding + 0.6820 68.20%
Aromatase binding + 0.6261 62.61%
PPAR gamma + 0.7848 78.48%
Honey bee toxicity - 0.6836 68.36%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.6867 68.67%

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 99.18% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.52% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.16% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.62% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.19% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.13% 96.77%
CHEMBL3837 P07711 Cathepsin L 94.08% 96.61%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.00% 94.66%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.52% 94.45%
CHEMBL4072 P07858 Cathepsin B 92.76% 93.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.42% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.23% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.60% 91.11%
CHEMBL1949 P62937 Cyclophilin A 90.43% 98.57%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.34% 95.89%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.18% 96.31%
CHEMBL4040 P28482 MAP kinase ERK2 90.12% 83.82%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.04% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.95% 97.14%
CHEMBL4073 P09237 Matrix metalloproteinase 7 89.52% 97.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.28% 95.89%
CHEMBL283 P08254 Matrix metalloproteinase 3 89.25% 97.29%
CHEMBL3891 P07384 Calpain 1 88.64% 93.04%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.17% 99.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.82% 89.67%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.42% 90.24%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.97% 91.03%
CHEMBL226 P30542 Adenosine A1 receptor 84.15% 95.93%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.76% 95.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.47% 86.92%
CHEMBL255 P29275 Adenosine A2b receptor 82.15% 98.59%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.10% 95.00%

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 162988243
LOTUS LTS0022442
wikiData Q103816469