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Kocurin

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 1f830cdf-bd00-47b2-b023-3f9035194acb
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[(6S,12S,15R,19S,26S)-26-(2-amino-2-oxoethyl)-19-benzyl-12-[(4-hydroxyphenyl)methyl]-30-methyl-11,14,21,28-tetraoxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),18(45),22,25(44),29,32(43),33(38),34,36,39-dodecaen-36-yl]-N-[3-[[(2S)-1-[(2S)-2-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-1,3-thiazole-4-carboxamide
SMILES (Canonical) CC1=C2C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(CS4)C(=O)NC(C(=O)N5CCCC5C6=NC(=CS6)C7=NC(=CS7)C8=C(C=CC(=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(C)C(=O)N3CCCC3C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C(=N2)O1)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC(=O)N
SMILES (Isomeric) CC1=C2C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H](CS4)C(=O)N[C@H](C(=O)N5CCC[C@H]5C6=NC(=CS6)C7=NC(=CS7)C8=C(C=CC(=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C(=N2)O1)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC(=O)N
InChI InChI=1S/C69H66N18O13S5/c1-31(54(71)90)72-55(91)33(3)74-60(96)49-13-9-21-86(49)68(98)34(4)75-56(92)32(2)73-57(93)45-27-102-63(81-45)40-20-19-39-53(76-40)44-26-101-66(80-44)48-30-105-67(84-48)50-14-10-22-87(50)69(99)43(24-37-15-17-38(88)18-16-37)79-59(95)47-29-103-64(82-47)41(23-36-11-7-6-8-12-36)77-58(94)46-28-104-65(83-46)42(25-51(70)89)78-61(97)52-35(5)100-62(39)85-52/h6-8,11-12,15-20,26-28,30,34,41-43,47,49-50,88H,1-3,9-10,13-14,21-25,29H2,4-5H3,(H2,70,89)(H2,71,90)(H,72,91)(H,73,93)(H,74,96)(H,75,92)(H,77,94)(H,78,97)(H,79,95)/t34-,41-,42-,43-,47-,49-,50-/m0/s1
InChI Key WWWYMYPACSXBTM-GVYUJTEBSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C69H66N18O13S5
Molecular Weight 1515.70 g/mol
Exact Mass 1514.36603010 g/mol
Topological Polar Surface Area (TPSA) 592.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.67
H-Bond Acceptor 25
H-Bond Donor 10
Rotatable Bonds 17

Synonyms

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AKOS040756174

2D Structure

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2D Structure of Kocurin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5166 51.66%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6903 69.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8040 80.40%
OATP1B3 inhibitior + 0.9242 92.42%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7878 78.78%
BSEP inhibitior + 0.9764 97.64%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.8621 86.21%
CYP3A4 substrate + 0.7614 76.14%
CYP2C9 substrate + 0.5968 59.68%
CYP2D6 substrate - 0.8671 86.71%
CYP3A4 inhibition - 0.7661 76.61%
CYP2C9 inhibition - 0.7512 75.12%
CYP2C19 inhibition - 0.7054 70.54%
CYP2D6 inhibition - 0.8688 86.88%
CYP1A2 inhibition - 0.7726 77.26%
CYP2C8 inhibition + 0.8666 86.66%
CYP inhibitory promiscuity - 0.8809 88.09%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5621 56.21%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7621 76.21%
Skin corrosion - 0.9188 91.88%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7091 70.91%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8345 83.45%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7111 71.11%
Acute Oral Toxicity (c) III 0.6001 60.01%
Estrogen receptor binding - 0.5232 52.32%
Androgen receptor binding + 0.7801 78.01%
Thyroid receptor binding + 0.7993 79.93%
Glucocorticoid receptor binding + 0.8298 82.98%
Aromatase binding + 0.7965 79.65%
PPAR gamma + 0.7784 77.84%
Honey bee toxicity - 0.6125 61.25%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9614 96.14%

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 99.60% 98.95%
CHEMBL204 P00734 Thrombin 98.92% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.24% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.20% 97.64%
CHEMBL2243 O00519 Anandamide amidohydrolase 98.03% 97.53%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.89% 93.03%
CHEMBL221 P23219 Cyclooxygenase-1 97.81% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.87% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.47% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.24% 99.23%
CHEMBL4447 Q9Y337 Kallikrein 5 91.66% 87.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.48% 82.38%
CHEMBL3384 Q16512 Protein kinase N1 90.92% 80.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.78% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.68% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.30% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.44% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.26% 99.18%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.95% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.28% 99.15%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.97% 96.21%
CHEMBL2514 O95665 Neurotensin receptor 2 87.78% 100.00%
CHEMBL261 P00915 Carbonic anhydrase I 87.63% 96.76%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.56% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.22% 98.33%
CHEMBL1978 P11511 Cytochrome P450 19A1 87.07% 91.76%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.04% 90.71%
CHEMBL4208 P20618 Proteasome component C5 86.13% 90.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.87% 85.11%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.46% 95.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.35% 95.34%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.90% 95.17%
CHEMBL340 P08684 Cytochrome P450 3A4 84.66% 91.19%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.12% 82.86%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.94% 96.47%
CHEMBL4040 P28482 MAP kinase ERK2 83.15% 83.82%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.83% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.79% 86.33%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.82% 88.42%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.70% 96.67%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.32% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.70% 94.00%
CHEMBL3012 Q13946 Phosphodiesterase 7A 80.62% 99.29%
CHEMBL4302 P08183 P-glycoprotein 1 80.00% 92.98%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 71816533
LOTUS LTS0229295
wikiData Q77512349