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Cyanopeptolin 920

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 00afe515-b950-4b76-b0d2-d42edbddab16
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-acetamido-N-[15-(4-aminobutyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-4-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H68N8O11/c1-26(2)23-35(49-29(6)56)42(60)53-40-28(5)66-47(65)39(27(3)4)52-43(61)36(24-31-16-18-32(57)19-17-31)54(7)46(64)37(25-30-13-9-8-10-14-30)55-38(58)21-20-34(45(55)63)51-41(59)33(50-44(40)62)15-11-12-22-48/h8-10,13-14,16-19,26-28,33-40,57-58H,11-12,15,20-25,48H2,1-7H3,(H,49,56)(H,50,62)(H,51,59)(H,52,61)(H,53,60)
InChI Key STNXNBABUAJYEA-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H68N8O11
Molecular Weight 921.10 g/mol
Exact Mass 920.50075501 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 0.53
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

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DTXSID801334446

2D Structure

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2D Structure of Cyanopeptolin 920

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7863 78.63%
Caco-2 - 0.8728 87.28%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4193 41.93%
OATP2B1 inhibitior - 0.5725 57.25%
OATP1B1 inhibitior + 0.8343 83.43%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8585 85.85%
P-glycoprotein inhibitior + 0.7522 75.22%
P-glycoprotein substrate + 0.9174 91.74%
CYP3A4 substrate + 0.7336 73.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8037 80.37%
CYP3A4 inhibition - 0.8517 85.17%
CYP2C9 inhibition - 0.9136 91.36%
CYP2C19 inhibition - 0.8844 88.44%
CYP2D6 inhibition - 0.8807 88.07%
CYP1A2 inhibition - 0.9480 94.80%
CYP2C8 inhibition + 0.7069 70.69%
CYP inhibitory promiscuity - 0.9912 99.12%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6217 62.17%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.7889 78.89%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4093 40.93%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8922 89.22%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5724 57.24%
Acute Oral Toxicity (c) III 0.6187 61.87%
Estrogen receptor binding + 0.8333 83.33%
Androgen receptor binding + 0.7361 73.61%
Thyroid receptor binding + 0.6010 60.10%
Glucocorticoid receptor binding + 0.6354 63.54%
Aromatase binding + 0.5918 59.18%
PPAR gamma + 0.7993 79.93%
Honey bee toxicity - 0.7314 73.14%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.8686 86.86%

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 99.90% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.45% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.97% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.38% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.94% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.51% 95.56%
CHEMBL4072 P07858 Cathepsin B 95.33% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.08% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.02% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 94.51% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.24% 93.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.95% 90.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.99% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.26% 97.64%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.58% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.20% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.89% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.31% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 86.74% 95.93%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.71% 85.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.53% 95.89%
CHEMBL1949 P62937 Cyclophilin A 86.36% 98.57%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.33% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.32% 95.50%
CHEMBL3891 P07384 Calpain 1 85.22% 93.04%
CHEMBL2514 O95665 Neurotensin receptor 2 82.46% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.32% 93.10%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.21% 89.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.81% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.72% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.99% 86.33%
CHEMBL3384 Q16512 Protein kinase N1 80.12% 80.71%

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 146683916
LOTUS LTS0096247
wikiData Q105149533