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Cyanopeptolin CP990

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 133723fa-4903-4797-aa04-c208bcd4dbd2
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 4-[[2,5-dibenzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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]amino]-3-(hexanoylamino)-4-oxobutanoic acid
SMILES (Canonical) CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C
SMILES (Isomeric) CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C
InChI InChI=1S/C49H70N10O12/c1-6-7-10-21-37(60)53-34(27-39(62)63)43(65)57-41-29(4)71-48(70)40(28(2)3)56-44(66)35(25-30-16-11-8-12-17-30)58(5)47(69)36(26-31-18-13-9-14-19-31)59-38(61)23-22-33(46(59)68)55-42(64)32(54-45(41)67)20-15-24-52-49(50)51/h8-9,11-14,16-19,28-29,32-36,38,40-41,61H,6-7,10,15,20-27H2,1-5H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,50,51,52)
InChI Key HFRWIDDUABJXBW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C49H70N10O12
Molecular Weight 991.10 g/mol
Exact Mass 990.51746771 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 2.10
Atomic LogP (AlogP) -0.26
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 18

Synonyms

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Cyanopeptolin CP990 (form 2)
DTXSID701335160

2D Structure

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2D Structure of Cyanopeptolin CP990

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7110 71.10%
Caco-2 - 0.8726 87.26%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.5036 50.36%
OATP2B1 inhibitior - 0.7139 71.39%
OATP1B1 inhibitior + 0.8095 80.95%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9235 92.35%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate + 0.8824 88.24%
CYP3A4 substrate + 0.7251 72.51%
CYP2C9 substrate - 0.5915 59.15%
CYP2D6 substrate - 0.8595 85.95%
CYP3A4 inhibition - 0.8535 85.35%
CYP2C9 inhibition - 0.8231 82.31%
CYP2C19 inhibition - 0.7953 79.53%
CYP2D6 inhibition - 0.8849 88.49%
CYP1A2 inhibition - 0.8803 88.03%
CYP2C8 inhibition + 0.7264 72.64%
CYP inhibitory promiscuity - 0.9938 99.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6239 62.39%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.7727 77.27%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.5228 52.28%
Human Ether-a-go-go-Related Gene inhibition - 0.3825 38.25%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8510 85.10%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.4533 45.33%
Acute Oral Toxicity (c) III 0.5490 54.90%
Estrogen receptor binding + 0.8189 81.89%
Androgen receptor binding + 0.6693 66.93%
Thyroid receptor binding + 0.6151 61.51%
Glucocorticoid receptor binding + 0.5829 58.29%
Aromatase binding + 0.6346 63.46%
PPAR gamma + 0.7722 77.22%
Honey bee toxicity - 0.7535 75.35%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9079 90.79%

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 99.94% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.22% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.18% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.87% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.88% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.54% 90.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.46% 92.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.47% 97.64%
CHEMBL4072 P07858 Cathepsin B 93.19% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.12% 95.56%
CHEMBL4644 P41968 Melanocortin receptor 3 92.77% 99.52%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.31% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.07% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.53% 90.71%
CHEMBL3837 P07711 Cathepsin L 90.19% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.02% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.22% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.92% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.80% 99.23%
CHEMBL3776 Q14790 Caspase-8 87.98% 97.06%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.85% 97.14%
CHEMBL1949 P62937 Cyclophilin A 86.62% 98.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.47% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.42% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.40% 86.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.11% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.96% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.17% 95.89%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 84.74% 88.42%
CHEMBL3891 P07384 Calpain 1 84.18% 93.04%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.08% 94.66%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.86% 98.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.16% 90.08%
CHEMBL3468 P55210 Caspase-7 80.19% 95.68%

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 146682046
LOTUS LTS0243983
wikiData Q104203193