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Actinomycin Y7

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 71a2085b-5af0-4044-b02f-35bc67309e78
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-amino-1-N-[(3R,6S,7S,10S,16S)-7-(hydroxymethyl)-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-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]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H82N12O19/c1-24(2)41-57(85)72-20-32(75)19-34(72)56(84)68(12)21-37(77)70(14)30(10)60(88)91-36(23-74)45(55(83)64-41)67-53(81)39-40(62)49(79)29(9)51-46(39)63-44-33(17-16-27(7)50(44)92-51)52(80)66-43-31(11)90-61(89)47(26(5)6)71(15)38(78)22-69(13)59(87)48-35(76)18-28(8)73(48)58(86)42(25(3)4)65-54(43)82/h16-17,24-26,28,30-31,34-36,41-43,45,47-48,74,76H,18-23,62H2,1-15H3,(H,64,83)(H,65,82)(H,66,80)(H,67,81)/t28-,30-,31+,34-,35-,36+,41+,42+,43-,45-,47-,48-/m0/s1
InChI Key VWLIXTRHLNPDGZ-JIAPYOCPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C61H82N12O19
Molecular Weight 1287.40 g/mol
Exact Mass 1286.58191843 g/mol
Topological Polar Surface Area (TPSA) 413.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -2.40
H-Bond Acceptor 21
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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RefChem:109542
2-amino-1-N-((3R,6S,7S,10S,16S)-7-(hydroxymethyl)-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo(14.3.0)nonadecan-6-yl)-9-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)-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
2-amino-1-N-[(3R,6S,7S,10S,16S)-7-(hydroxymethyl)-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-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]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
N9-((6S,9R,10S,13R,16S,18S,18AS)-11,18-dihydroxy-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo(2,1-i)1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl)-N1-((6S,9S,10S,13R,18as)-11-hydroxy-9-(hydroxymethyl)-2,5,6-trimethyl-1,4,7,14,17-pentaoxo-13-(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo(2,1-i)1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl)-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidate
N9-[(6S,9R,10S,13R,16S,18S,18AS)-11,18-dihydroxy-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N1-[(6S,9S,10S,13R,18as)-11-hydroxy-9-(hydroxymethyl)-2,5,6-trimethyl-1,4,7,14,17-pentaoxo-13-(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidate
CHEMBL4098358
CHEBI:206025

2D Structure

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2D Structure of Actinomycin Y7

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6956 69.56%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Nucleus 0.5062 50.62%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8545 85.45%
OATP1B3 inhibitior + 0.9331 93.31%
MATE1 inhibitior - 0.7265 72.65%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9777 97.77%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.8665 86.65%
CYP3A4 substrate + 0.7394 73.94%
CYP2C9 substrate - 0.5928 59.28%
CYP2D6 substrate - 0.8436 84.36%
CYP3A4 inhibition - 0.9049 90.49%
CYP2C9 inhibition - 0.8334 83.34%
CYP2C19 inhibition - 0.8841 88.41%
CYP2D6 inhibition - 0.8807 88.07%
CYP1A2 inhibition - 0.9394 93.94%
CYP2C8 inhibition + 0.7831 78.31%
CYP inhibitory promiscuity - 0.9211 92.11%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5436 54.36%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.8966 89.66%
Skin irritation - 0.7764 77.64%
Skin corrosion - 0.9322 93.22%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6826 68.26%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.7378 73.78%
skin sensitisation - 0.8708 87.08%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6157 61.57%
Acute Oral Toxicity (c) III 0.5183 51.83%
Estrogen receptor binding + 0.8059 80.59%
Androgen receptor binding + 0.8009 80.09%
Thyroid receptor binding + 0.6636 66.36%
Glucocorticoid receptor binding + 0.7286 72.86%
Aromatase binding + 0.8161 81.61%
PPAR gamma + 0.8546 85.46%
Honey bee toxicity - 0.6520 65.20%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.7969 79.69%

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
CHEMBL1293277 O15118 Niemann-Pick C1 protein 96.85% 81.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.80% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.46% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.73% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.14% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.04% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.68% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.40% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 90.38% 100.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 89.67% 93.65%
CHEMBL3837 P07711 Cathepsin L 87.04% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.01% 91.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.71% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.47% 90.71%
CHEMBL4072 P07858 Cathepsin B 86.06% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.81% 91.11%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 84.76% 88.42%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.63% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.10% 93.56%
CHEMBL5028 O14672 ADAM10 82.26% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.25% 96.90%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.90% 91.38%
CHEMBL4302 P08183 P-glycoprotein 1 80.78% 92.98%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.77% 95.83%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.48% 96.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.03% 90.93%

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 137660423
LOTUS LTS0108637
wikiData Q105298154