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Actinomycin G5

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 1ccb0927-9aa9-4253-96fa-7855155e5279
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (1S,20S,23S,29S,35R)-N-[(3R,6S,7R,10S,16S,17S,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-11,15,23,24,27-pentamethyl-3,16,22,25,28,34,37-heptaoxo-35-propan-2-yl-13,18,21-trioxa-2,6,24,27,33,36-hexazahexacyclo[18.17.0.04,17.05,14.07,12.029,33]heptatriaconta-4(17),5,7,9,11,14-hexaene-8-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H81N11O18/c1-25(2)40-57(82)71-20-16-17-34(71)56(81)67(12)22-37(74)69(14)31(10)60(85)89-36-24-87-51-39(53(78)66-44(36)55(80)63-40)45-50(30(9)48(51)76)90-49-28(7)18-19-33(43(49)62-45)52(77)65-42-32(11)88-61(86)46(27(5)6)70(15)38(75)23-68(13)59(84)47-35(73)21-29(8)72(47)58(83)41(26(3)4)64-54(42)79/h18-19,25-27,29,31-32,34-36,40-42,44,46-47,73H,16-17,20-24H2,1-15H3,(H,63,80)(H,64,79)(H,65,77)(H,66,78)/t29-,31-,32+,34-,35-,36+,40+,41+,42-,44-,46-,47-/m0/s1
InChI Key OQIKARRFSAWADE-LTDGWALESA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C61H81N11O18
Molecular Weight 1256.40 g/mol
Exact Mass 1255.57610478 g/mol
Topological Polar Surface Area (TPSA) 359.00 Ų
XlogP 1.80
Atomic LogP (AlogP) -0.76
H-Bond Acceptor 19
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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CHEMBL504984

2D Structure

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2D Structure of Actinomycin G5

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7857 78.57%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Nucleus 0.4484 44.84%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.8526 85.26%
OATP1B3 inhibitior + 0.9157 91.57%
MATE1 inhibitior - 0.7469 74.69%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9716 97.16%
P-glycoprotein inhibitior + 0.7447 74.47%
P-glycoprotein substrate + 0.8729 87.29%
CYP3A4 substrate + 0.7461 74.61%
CYP2C9 substrate + 0.6017 60.17%
CYP2D6 substrate - 0.8516 85.16%
CYP3A4 inhibition - 0.8564 85.64%
CYP2C9 inhibition - 0.8650 86.50%
CYP2C19 inhibition - 0.8747 87.47%
CYP2D6 inhibition - 0.8514 85.14%
CYP1A2 inhibition - 0.9397 93.97%
CYP2C8 inhibition + 0.8167 81.67%
CYP inhibitory promiscuity - 0.9554 95.54%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6010 60.10%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7824 78.24%
Skin corrosion - 0.9373 93.73%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7170 71.70%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.7270 72.70%
skin sensitisation - 0.8840 88.40%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.5645 56.45%
Acute Oral Toxicity (c) III 0.5587 55.87%
Estrogen receptor binding + 0.8307 83.07%
Androgen receptor binding + 0.8001 80.01%
Thyroid receptor binding + 0.6513 65.13%
Glucocorticoid receptor binding + 0.7141 71.41%
Aromatase binding + 0.8094 80.94%
PPAR gamma + 0.8451 84.51%
Honey bee toxicity - 0.6381 63.81%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8505 85.05%

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
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.90% 99.23%
CHEMBL3837 P07711 Cathepsin L 96.80% 96.61%
CHEMBL2581 P07339 Cathepsin D 95.93% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.44% 85.14%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 93.10% 81.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.59% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.47% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.53% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.36% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.06% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.98% 95.89%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.55% 96.39%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.80% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.75% 97.09%
CHEMBL260 Q16539 MAP kinase p38 alpha 85.69% 97.78%
CHEMBL4073 P09237 Matrix metalloproteinase 7 84.98% 97.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.65% 91.24%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.64% 100.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.31% 93.65%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.54% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.01% 90.08%
CHEMBL4072 P07858 Cathepsin B 82.24% 93.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.16% 96.90%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.03% 91.11%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.89% 91.03%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.57% 96.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.29% 93.00%
CHEMBL4302 P08183 P-glycoprotein 1 81.17% 92.98%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.09% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 80.59% 97.05%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.43% 90.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.23% 100.00%

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 16083115
LOTUS LTS0229163
wikiData Q105196851