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CID 49766187

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 bdfa1de7-fdc4-45bb-975e-fef156adf845
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H72N8O14/c1-7-30(4)45-54(75)76-31(5)46(60-47(68)37(21-23-43(55)66)56-50(71)42(65)28-34-15-19-36(64)20-16-34)51(72)58-39(26-33-13-17-35(63)18-14-33)48(69)57-38-22-24-44(67)62(52(38)73)41(25-29(2)3)53(74)61(6)40(49(70)59-45)27-32-11-9-8-10-12-32/h8-20,29-31,37-42,44-46,63-65,67H,7,21-28H2,1-6H3,(H2,55,66)(H,56,71)(H,57,69)(H,58,72)(H,59,70)(H,60,68)/t30-,31+,37-,38-,39-,40-,41-,42+,44+,45-,46-/m0/s1
InChI Key ZAZDUJCSUMWDHI-IMBXHZEMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H72N8O14
Molecular Weight 1057.20 g/mol
Exact Mass 1056.51679900 g/mol
Topological Polar Surface Area (TPSA) 336.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 0.35
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 49766187

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7036 70.36%
Caco-2 - 0.8710 87.10%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.3336 33.36%
OATP2B1 inhibitior - 0.7220 72.20%
OATP1B1 inhibitior + 0.8172 81.72%
OATP1B3 inhibitior + 0.9170 91.70%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.9121 91.21%
P-glycoprotein inhibitior + 0.7437 74.37%
P-glycoprotein substrate + 0.8894 88.94%
CYP3A4 substrate + 0.7355 73.55%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8324 83.24%
CYP3A4 inhibition - 0.6893 68.93%
CYP2C9 inhibition - 0.8806 88.06%
CYP2C19 inhibition - 0.8475 84.75%
CYP2D6 inhibition - 0.8828 88.28%
CYP1A2 inhibition - 0.9137 91.37%
CYP2C8 inhibition + 0.7299 72.99%
CYP inhibitory promiscuity - 0.9751 97.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6051 60.51%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.7859 78.59%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6535 65.35%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8853 88.53%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7006 70.06%
Acute Oral Toxicity (c) III 0.6517 65.17%
Estrogen receptor binding + 0.7949 79.49%
Androgen receptor binding + 0.7463 74.63%
Thyroid receptor binding + 0.6221 62.21%
Glucocorticoid receptor binding + 0.6521 65.21%
Aromatase binding + 0.6161 61.61%
PPAR gamma + 0.8120 81.20%
Honey bee toxicity - 0.6923 69.23%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8582 85.82%

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 99.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.77% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.67% 90.17%
CHEMBL3837 P07711 Cathepsin L 96.86% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.21% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.43% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.29% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.20% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.01% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.84% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.75% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.52% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.47% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.46% 90.08%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.74% 98.05%
CHEMBL4040 P28482 MAP kinase ERK2 90.23% 83.82%
CHEMBL4072 P07858 Cathepsin B 89.59% 93.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.15% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.76% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.36% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.17% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.32% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.96% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.66% 100.00%
CHEMBL1949 P62937 Cyclophilin A 85.56% 98.57%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.35% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 83.30% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.15% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.97% 95.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.17% 89.50%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 81.99% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.84% 90.71%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 81.35% 95.48%
CHEMBL236 P41143 Delta opioid receptor 80.12% 99.35%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 49766187
LOTUS LTS0014424
wikiData Q77521464