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Cyanopeptolin 984

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 918ca6c0-e515-4c1e-a0d5-934e7f3e1460
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R)-2-acetamido-N-[(2R,5R,8R,11R,12R,15S,18R,21S)-8-(3-amino-3-oxopropyl)-2-benzyl-15-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H62ClN9O13/c1-6-23(2)38-42(64)51-30-15-19-37(61)56(44(30)66)33(21-26-10-8-7-9-11-26)45(67)55(5)32(22-27-12-16-34(58)28(47)20-27)41(63)52-31(14-18-36(49)60)46(68)69-24(3)39(43(65)53-38)54-40(62)29(50-25(4)57)13-17-35(48)59/h7-12,16,20,23-24,29-33,37-39,58,61H,6,13-15,17-19,21-22H2,1-5H3,(H2,48,59)(H2,49,60)(H,50,57)(H,51,64)(H,52,63)(H,53,65)(H,54,62)/t23?,24-,29-,30-,31-,32-,33-,37+,38+,39-/m1/s1
InChI Key MIEZZLJEMSUAQB-XUOGWIEFSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C46H62ClN9O13
Molecular Weight 984.50 g/mol
Exact Mass 983.4155608 g/mol
Topological Polar Surface Area (TPSA) 339.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -1.07
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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DTXSID701046650

2D Structure

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2D Structure of Cyanopeptolin 984

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6730 67.30%
Caco-2 - 0.8707 87.07%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4695 46.95%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.8182 81.82%
OATP1B3 inhibitior + 0.9230 92.30%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7890 78.90%
BSEP inhibitior + 0.9428 94.28%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate + 0.8694 86.94%
CYP3A4 substrate + 0.7430 74.30%
CYP2C9 substrate - 0.7985 79.85%
CYP2D6 substrate - 0.8494 84.94%
CYP3A4 inhibition - 0.7054 70.54%
CYP2C9 inhibition - 0.8528 85.28%
CYP2C19 inhibition - 0.8049 80.49%
CYP2D6 inhibition - 0.8276 82.76%
CYP1A2 inhibition - 0.8619 86.19%
CYP2C8 inhibition + 0.7200 72.00%
CYP inhibitory promiscuity - 0.9275 92.75%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5182 51.82%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9053 90.53%
Skin irritation - 0.7822 78.22%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3938 39.38%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8661 86.61%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6142 61.42%
Acute Oral Toxicity (c) III 0.5980 59.80%
Estrogen receptor binding + 0.8225 82.25%
Androgen receptor binding + 0.7390 73.90%
Thyroid receptor binding + 0.5909 59.09%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6170 61.70%
PPAR gamma + 0.7826 78.26%
Honey bee toxicity - 0.6988 69.88%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9457 94.57%

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 99.80% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.10% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.47% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL3837 P07711 Cathepsin L 97.53% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.30% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 96.38% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.27% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.73% 97.64%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.37% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.30% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.90% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.75% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.26% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.37% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.05% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.84% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.81% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 86.80% 91.19%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.70% 98.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.40% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.66% 93.03%
CHEMBL2327 P21452 Neurokinin 2 receptor 85.38% 98.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.78% 98.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.55% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 83.84% 95.93%
CHEMBL4072 P07858 Cathepsin B 83.24% 93.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.35% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.27% 93.00%
CHEMBL1949 P62937 Cyclophilin A 81.52% 98.57%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.30% 90.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.94% 100.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.57% 96.31%
CHEMBL259 P32245 Melanocortin receptor 4 80.40% 95.38%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.05% 95.48%

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 139583871
LOTUS LTS0158890
wikiData Q75068674