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Cyanopeptolin 1020

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 34149eaf-3045-43fc-a950-84954f0ca32f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-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]amino]-4-(hexanoylamino)-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H72N10O13/c1-6-7-9-16-38(62)54-34(22-24-40(64)65)44(67)58-42-29(4)73-49(72)41(28(2)3)57-45(68)36(26-31-17-19-32(61)20-18-31)59(5)48(71)37(27-30-13-10-8-11-14-30)60-39(63)23-21-35(47(60)70)56-43(66)33(55-46(42)69)15-12-25-53-50(51)52/h8,10-11,13-14,17-20,28-29,33-37,39,41-42,61,63H,6-7,9,12,15-16,21-27H2,1-5H3,(H,54,62)(H,55,69)(H,56,66)(H,57,68)(H,58,67)(H,64,65)(H4,51,52,53)/t29-,33+,34+,35+,36+,37+,39-,41+,42+/m1/s1
InChI Key NYXUAFLMUQAJPS-AYGLBTBXSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C50H72N10O13
Molecular Weight 1021.20 g/mol
Exact Mass 1020.52803239 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP 2.10
Atomic LogP (AlogP) -0.16
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 19

Synonyms

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CHEMBL1172449

2D Structure

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2D Structure of Cyanopeptolin 1020

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5426 54.26%
Caco-2 - 0.8710 87.10%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.4160 41.60%
OATP2B1 inhibitior - 0.8561 85.61%
OATP1B1 inhibitior + 0.8068 80.68%
OATP1B3 inhibitior + 0.9251 92.51%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9284 92.84%
P-glycoprotein inhibitior + 0.7457 74.57%
P-glycoprotein substrate + 0.8915 89.15%
CYP3A4 substrate + 0.7356 73.56%
CYP2C9 substrate - 0.5923 59.23%
CYP2D6 substrate - 0.8510 85.10%
CYP3A4 inhibition - 0.8487 84.87%
CYP2C9 inhibition - 0.8335 83.35%
CYP2C19 inhibition - 0.7956 79.56%
CYP2D6 inhibition - 0.8757 87.57%
CYP1A2 inhibition - 0.8801 88.01%
CYP2C8 inhibition + 0.7798 77.98%
CYP inhibitory promiscuity - 0.9937 99.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6130 61.30%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.7771 77.71%
Skin corrosion - 0.9256 92.56%
Ames mutagenesis - 0.5428 54.28%
Human Ether-a-go-go-Related Gene inhibition - 0.3700 37.00%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8547 85.47%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6060 60.60%
Acute Oral Toxicity (c) III 0.5809 58.09%
Estrogen receptor binding + 0.8076 80.76%
Androgen receptor binding + 0.7021 70.21%
Thyroid receptor binding + 0.6088 60.88%
Glucocorticoid receptor binding + 0.5478 54.78%
Aromatase binding + 0.6365 63.65%
PPAR gamma + 0.7679 76.79%
Honey bee toxicity - 0.7239 72.39%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9437 94.37%

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 99.95% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.38% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.11% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.01% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.56% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.24% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.41% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.26% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.20% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.15% 94.45%
CHEMBL4072 P07858 Cathepsin B 94.13% 93.67%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.02% 92.08%
CHEMBL4644 P41968 Melanocortin receptor 3 93.96% 99.52%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.85% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.18% 90.71%
CHEMBL3837 P07711 Cathepsin L 91.70% 96.61%
CHEMBL236 P41143 Delta opioid receptor 91.62% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.83% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.65% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.65% 97.09%
CHEMBL259 P32245 Melanocortin receptor 4 89.65% 95.38%
CHEMBL4608 P33032 Melanocortin receptor 5 89.55% 97.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.40% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.36% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.46% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.00% 99.23%
CHEMBL1949 P62937 Cyclophilin A 87.75% 98.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.99% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.65% 89.00%
CHEMBL3891 P07384 Calpain 1 86.64% 93.04%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.84% 95.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.73% 82.38%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.55% 97.23%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.51% 94.66%
CHEMBL2535 P11166 Glucose transporter 83.02% 98.75%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 82.56% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.26% 97.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.30% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.20% 91.19%

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 46830813
LOTUS LTS0257296
wikiData Q77479303