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

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 a6279eb5-bb99-4aef-a764-fc207fbaef44
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[3-butan-2-yl-21-hydroxy-6-[(4-methoxyphenyl)methyl]-10,14-dimethyl-16-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-13-propan-2-yl-11-oxa-1,4,7,14,17,23-hexazabicyclo[17.4.0]tricosan-9-yl]-2-formamido-3-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H70N8O11/c1-12-25(7)34(45-22-53)40(57)50-36-27(9)63-44(61)37(24(5)6)51(10)42(59)32(18-23(3)4)48-39(56)33-20-29(54)21-46-52(33)43(60)35(26(8)13-2)49-38(55)31(47-41(36)58)19-28-14-16-30(62-11)17-15-28/h14-17,22-27,29,31-37,46,54H,12-13,18-21H2,1-11H3,(H,45,53)(H,47,58)(H,48,56)(H,49,55)(H,50,57)
InChI Key VWDLVQAYWYDQTI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H70N8O11
Molecular Weight 887.10 g/mol
Exact Mass 886.51640508 g/mol
Topological Polar Surface Area (TPSA) 254.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 0.32
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7434 74.34%
Caco-2 - 0.8594 85.94%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4354 43.54%
OATP2B1 inhibitior - 0.5682 56.82%
OATP1B1 inhibitior + 0.8108 81.08%
OATP1B3 inhibitior + 0.9192 91.92%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8563 85.63%
P-glycoprotein inhibitior + 0.7557 75.57%
P-glycoprotein substrate + 0.8652 86.52%
CYP3A4 substrate + 0.7292 72.92%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.7497 74.97%
CYP3A4 inhibition - 0.8894 88.94%
CYP2C9 inhibition - 0.7425 74.25%
CYP2C19 inhibition - 0.7857 78.57%
CYP2D6 inhibition - 0.8799 87.99%
CYP1A2 inhibition - 0.8761 87.61%
CYP2C8 inhibition + 0.7168 71.68%
CYP inhibitory promiscuity - 0.9610 96.10%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5869 58.69%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.7869 78.69%
Skin corrosion - 0.9355 93.55%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4101 41.01%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5781 57.81%
skin sensitisation - 0.8561 85.61%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6390 63.90%
Acute Oral Toxicity (c) III 0.6443 64.43%
Estrogen receptor binding + 0.8089 80.89%
Androgen receptor binding + 0.7117 71.17%
Thyroid receptor binding + 0.5925 59.25%
Glucocorticoid receptor binding + 0.6743 67.43%
Aromatase binding + 0.6097 60.97%
PPAR gamma + 0.7919 79.19%
Honey bee toxicity - 0.6599 65.99%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.7808 78.08%

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 99.29% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.80% 98.95%
CHEMBL3837 P07711 Cathepsin L 97.01% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.84% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.09% 97.25%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.51% 94.66%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.20% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.85% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.76% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.72% 96.77%
CHEMBL4040 P28482 MAP kinase ERK2 90.28% 83.82%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.25% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.11% 95.89%
CHEMBL1949 P62937 Cyclophilin A 89.82% 98.57%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.23% 96.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.29% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.45% 91.11%
CHEMBL4073 P09237 Matrix metalloproteinase 7 87.15% 97.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.81% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.93% 95.93%
CHEMBL255 P29275 Adenosine A2b receptor 84.98% 98.59%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.40% 91.03%
CHEMBL283 P08254 Matrix metalloproteinase 3 84.27% 97.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.56% 86.33%
CHEMBL4616 Q92847 Ghrelin receptor 81.59% 92.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.53% 94.00%
CHEMBL2443 P49862 Kallikrein 7 80.58% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.41% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.35% 89.00%
CHEMBL4072 P07858 Cathepsin B 80.11% 93.67%

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 11622070
LOTUS LTS0016110
wikiData Q104199838