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Cyanopeptolin 1000A

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 b272eb65-cb77-40f7-b4ef-c62f777be4da
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 5-[[15-(4-aminobutyl)-8-butan-2-yl-21-hydroxy-5-[(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]amino]-4-(octanoylamino)-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H80N8O13/c1-8-10-11-12-13-17-39(60)52-35(23-25-41(62)63)45(65)56-43-31(6)71-50(70)42(30(5)9-2)55-46(66)37(28-32-18-20-33(59)21-19-32)57(7)49(69)38(27-29(3)4)58-40(61)24-22-36(48(58)68)54-44(64)34(53-47(43)67)16-14-15-26-51/h18-21,29-31,34-38,40,42-43,59,61H,8-17,22-28,51H2,1-7H3,(H,52,60)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)
InChI Key DNLVCEDLSFGAHN-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H80N8O13
Molecular Weight 1001.20 g/mol
Exact Mass 1000.58448464 g/mol
Topological Polar Surface Area (TPSA) 316.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.89
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 22

Synonyms

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5-[[15-(4-aminobutyl)-8-butan-2-yl-21-hydroxy-5-[(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]amino]-4-(octanoylamino)-5-oxopentanoic acid
5-((15-(4-aminobutyl)-8-butan-2-yl-21-hydroxy-5-((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)amino)-4-(octanoylamino)-5-oxopentanoic acid
RefChem:129066
CHEBI:214774
DTXSID701047208

2D Structure

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2D Structure of Cyanopeptolin 1000A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6254 62.54%
Caco-2 - 0.8644 86.44%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4601 46.01%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8138 81.38%
OATP1B3 inhibitior + 0.9148 91.48%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8339 83.39%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.8921 89.21%
CYP3A4 substrate + 0.7347 73.47%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8255 82.55%
CYP3A4 inhibition - 0.7577 75.77%
CYP2C9 inhibition - 0.9023 90.23%
CYP2C19 inhibition - 0.8687 86.87%
CYP2D6 inhibition - 0.8560 85.60%
CYP1A2 inhibition - 0.9380 93.80%
CYP2C8 inhibition + 0.7633 76.33%
CYP inhibitory promiscuity - 0.9892 98.92%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6232 62.32%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.7911 79.11%
Skin corrosion - 0.9276 92.76%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4687 46.87%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8843 88.43%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5752 57.52%
Acute Oral Toxicity (c) III 0.6359 63.59%
Estrogen receptor binding + 0.8317 83.17%
Androgen receptor binding + 0.7213 72.13%
Thyroid receptor binding + 0.5304 53.04%
Glucocorticoid receptor binding + 0.5451 54.51%
Aromatase binding + 0.6353 63.53%
PPAR gamma + 0.7677 76.77%
Honey bee toxicity - 0.7193 71.93%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.8418 84.18%

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%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.36% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.09% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.63% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.35% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.12% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.66% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.58% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.73% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.53% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.27% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.14% 95.56%
CHEMBL3837 P07711 Cathepsin L 92.94% 96.61%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.66% 92.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.30% 97.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.97% 82.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.96% 96.90%
CHEMBL221 P23219 Cyclooxygenase-1 91.04% 90.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.81% 97.23%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 90.42% 85.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.70% 97.29%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.61% 93.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.59% 97.14%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 87.83% 92.32%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.64% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 87.56% 100.00%
CHEMBL325 Q13547 Histone deacetylase 1 87.46% 95.92%
CHEMBL3776 Q14790 Caspase-8 87.30% 97.06%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.22% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 86.80% 92.50%
CHEMBL1949 P62937 Cyclophilin A 86.47% 98.57%
CHEMBL236 P41143 Delta opioid receptor 86.30% 99.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.21% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.17% 89.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.85% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.82% 86.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.76% 90.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.03% 96.47%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.90% 95.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.00% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.41% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.12% 89.00%
CHEMBL3891 P07384 Calpain 1 81.79% 93.04%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.54% 94.66%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.26% 82.86%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.48% 97.64%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 80.33% 98.00%

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 146683915
LOTUS LTS0014596
wikiData Q104203179