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Actinomycin X0

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 000f68a5-c2b0-47fb-a10d-e1bba5a6ed86
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxylic acid;15-amino-4,7,10,16-tetramethyl-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone;6-amino-7,11,14-trimethyl-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H39N5O6.C21H37N5O6.C16H12N2O6/c1-12(2)18-22(32)28-10-8-9-15(28)21(31)26(6)11-16(29)27(7)19(13(3)4)23(33)34-14(5)17(24)20(30)25-18;1-11(2)17-20(30)25(7)9-14(27)24(6)10-15(28)26(8)18(12(3)4)21(31)32-13(5)16(22)19(29)23-17;1-5-3-4-7(15(20)21)10-13(5)24-14-6(2)12(19)9(17)8(16(22)23)11(14)18-10/h12-15,17-19H,8-11,24H2,1-7H3,(H,25,30);11-13,16-18H,9-10,22H2,1-8H3,(H,23,29);3-4H,17H2,1-2H3,(H,20,21)(H,22,23)
InChI Key XOJJBJPUOGBABF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H88N12O18
Molecular Weight 1265.40 g/mol
Exact Mass 1264.63395400 g/mol
Topological Polar Surface Area (TPSA) 424.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.02
H-Bond Acceptor 20
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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Actinomycin F9
Actinomycin X0
Actinomycin X0.gamma. or III
NSC-236661

2D Structure

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2D Structure of Actinomycin X0

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5572 55.72%
Caco-2 - 0.8183 81.83%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Nucleus 0.3977 39.77%
OATP2B1 inhibitior - 0.7145 71.45%
OATP1B1 inhibitior + 0.8976 89.76%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6506 65.06%
P-glycoprotein inhibitior + 0.7530 75.30%
P-glycoprotein substrate + 0.8419 84.19%
CYP3A4 substrate + 0.6947 69.47%
CYP2C9 substrate - 0.5983 59.83%
CYP2D6 substrate - 0.8647 86.47%
CYP3A4 inhibition - 0.8891 88.91%
CYP2C9 inhibition - 0.8979 89.79%
CYP2C19 inhibition - 0.8963 89.63%
CYP2D6 inhibition - 0.9214 92.14%
CYP1A2 inhibition - 0.9330 93.30%
CYP2C8 inhibition + 0.7127 71.27%
CYP inhibitory promiscuity - 0.9220 92.20%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6095 60.95%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9138 91.38%
Skin irritation - 0.7719 77.19%
Skin corrosion - 0.9315 93.15%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6646 66.46%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.8217 82.17%
skin sensitisation - 0.8684 86.84%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.5952 59.52%
Acute Oral Toxicity (c) I 0.7641 76.41%
Estrogen receptor binding + 0.7716 77.16%
Androgen receptor binding + 0.8040 80.40%
Thyroid receptor binding + 0.6026 60.26%
Glucocorticoid receptor binding + 0.6663 66.63%
Aromatase binding + 0.6361 63.61%
PPAR gamma + 0.7680 76.80%
Honey bee toxicity - 0.7440 74.40%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8851 88.51%

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 98.19% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.57% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.47% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.40% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.07% 90.71%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 91.70% 93.65%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.37% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.07% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.84% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.65% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.62% 85.14%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 89.58% 81.11%
CHEMBL4040 P28482 MAP kinase ERK2 87.85% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.54% 95.89%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.52% 90.93%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.62% 82.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.08% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.04% 94.42%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.96% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.33% 96.09%
CHEMBL3384 Q16512 Protein kinase N1 81.43% 80.71%
CHEMBL3729 P22748 Carbonic anhydrase IV 81.41% 99.23%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.28% 94.66%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.07% 96.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.07% 96.67%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.00% 96.31%

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 428397
LOTUS LTS0014467
wikiData Q105337766