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Radamycin

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 123d9cb1-40bc-4e1c-b7ef-cef43522960a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-20,24,31,44-tetramethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-14-propan-2-yl-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carboxamide
SMILES (Canonical) CC1C2=NC(=CS2)C(=O)NC(=C)C(=O)NC(=C)C3=NC(=C(O3)C)C4=C(C=CC(=N4)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C5=NC(=CS5)C(=O)NC(C(=O)NCC6=NC(=C(O6)C)C(=O)NC(C7=NC(=CS7)C(=O)N1)C)C(C)C
SMILES (Isomeric) CC1C2=NC(=CS2)C(=O)NC(=C)C(=O)NC(=C)C3=NC(=C(O3)C)C4=C(C=CC(=N4)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C5=NC(=CS5)C(=O)NC(C(=O)NCC6=NC(=C(O6)C)C(=O)NC(C7=NC(=CS7)C(=O)N1)C)C(C)C
InChI InChI=1S/C48H47N15O11S3/c1-17(2)32-43(71)50-13-31-61-34(25(10)73-31)44(72)56-23(8)47-59-29(15-76-47)41(69)55-22(7)46-58-28(14-75-46)40(68)53-20(5)38(66)54-21(6)45-63-33(24(9)74-45)35-26(48-60-30(16-77-48)42(70)62-32)11-12-27(57-35)39(67)52-19(4)37(65)51-18(3)36(49)64/h11-12,14-17,22-23,32H,3-6,13H2,1-2,7-10H3,(H2,49,64)(H,50,71)(H,51,65)(H,52,67)(H,53,68)(H,54,66)(H,55,69)(H,56,72)(H,62,70)
InChI Key NDNYFEHDYFDAPS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H47N15O11S3
Molecular Weight 1106.20 g/mol
Exact Mass 1105.27416090 g/mol
Topological Polar Surface Area (TPSA) 464.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.13
H-Bond Acceptor 20
H-Bond Donor 9
Rotatable Bonds 6

Synonyms

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RefChem:178521
SCHEMBL29742668
CHEBI:210025

2D Structure

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2D Structure of Radamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8493 84.93%
Caco-2 - 0.8564 85.64%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5908 59.08%
OATP2B1 inhibitior - 0.7123 71.23%
OATP1B1 inhibitior + 0.8534 85.34%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.9223 92.23%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9113 91.13%
P-glycoprotein inhibitior + 0.7449 74.49%
P-glycoprotein substrate + 0.8332 83.32%
CYP3A4 substrate + 0.7261 72.61%
CYP2C9 substrate + 0.5953 59.53%
CYP2D6 substrate - 0.8892 88.92%
CYP3A4 inhibition - 0.8675 86.75%
CYP2C9 inhibition - 0.6714 67.14%
CYP2C19 inhibition - 0.6582 65.82%
CYP2D6 inhibition - 0.9191 91.91%
CYP1A2 inhibition - 0.6696 66.96%
CYP2C8 inhibition + 0.7913 79.13%
CYP inhibitory promiscuity - 0.8442 84.42%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5624 56.24%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.7723 77.23%
Skin corrosion - 0.9196 91.96%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6688 66.88%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5216 52.16%
skin sensitisation - 0.8372 83.72%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7248 72.48%
Acute Oral Toxicity (c) III 0.5934 59.34%
Estrogen receptor binding + 0.6927 69.27%
Androgen receptor binding + 0.7602 76.02%
Thyroid receptor binding + 0.6857 68.57%
Glucocorticoid receptor binding + 0.6801 68.01%
Aromatase binding + 0.7284 72.84%
PPAR gamma + 0.7580 75.80%
Honey bee toxicity - 0.6556 65.56%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.7230 72.30%

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
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.84% 93.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.74% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.94% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.03% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.48% 90.71%
CHEMBL3384 Q16512 Protein kinase N1 91.70% 80.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.30% 99.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 90.98% 83.10%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.84% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.44% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.24% 97.53%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 89.80% 81.11%
CHEMBL3038469 P24941 CDK2/Cyclin A 89.13% 91.38%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.54% 91.24%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.26% 95.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.90% 95.64%
CHEMBL2581 P07339 Cathepsin D 87.75% 98.95%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.62% 85.11%
CHEMBL3401 O75469 Pregnane X receptor 86.53% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.81% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.41% 85.14%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 85.12% 87.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.98% 96.90%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.97% 95.50%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.41% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.17% 96.67%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.93% 88.42%
CHEMBL4208 P20618 Proteasome component C5 83.92% 90.00%
CHEMBL261 P00915 Carbonic anhydrase I 83.54% 96.76%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.22% 100.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.59% 92.95%
CHEMBL299 P17252 Protein kinase C alpha 82.16% 98.03%
CHEMBL221 P23219 Cyclooxygenase-1 81.78% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.72% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.68% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.43% 96.38%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.40% 82.86%

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 16141933
LOTUS LTS0165577
wikiData Q77491605