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Actinomycin D3

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 ef3e410b-d95b-4877-8266-31a3e36b1886
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 8-acetamido-4,6-dimethyl-7-oxo-9-N-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-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]-1-N-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-3-propyl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9a,10-dihydrophenoxazine-1,9-dicarboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C64H90N12O17/c1-17-20-38-59(85)75-25-18-21-39(75)60(86)71(13)27-41(78)73(15)50(30(4)5)63(89)91-34(10)45(57(83)66-38)69-55(81)37-24-23-32(8)53-47(37)67-49-43(48(65-36(12)77)52(80)33(9)54(49)93-53)56(82)70-46-35(11)92-64(90)51(31(6)7)74(16)42(79)28-72(14)61(87)40-22-19-26-76(40)62(88)44(29(2)3)68-58(46)84/h23-24,29-31,34-35,38-40,44-46,49-51,67H,17-22,25-28H2,1-16H3,(H,65,77)(H,66,83)(H,68,84)(H,69,81)(H,70,82)/t34-,35-,38-,39+,40+,44-,45+,46+,49?,50+,51+/m1/s1
InChI Key HZYPYNSBRUFFEH-WPLHAEAESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C64H90N12O17
Molecular Weight 1299.50 g/mol
Exact Mass 1298.65468945 g/mol
Topological Polar Surface Area (TPSA) 358.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 0.18
H-Bond Acceptor 18
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Actinomycin D3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9246 92.46%
Caco-2 - 0.8566 85.66%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5113 51.13%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8311 83.11%
OATP1B3 inhibitior + 0.9183 91.83%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9716 97.16%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate + 0.8819 88.19%
CYP3A4 substrate + 0.7280 72.80%
CYP2C9 substrate - 0.5955 59.55%
CYP2D6 substrate - 0.8495 84.95%
CYP3A4 inhibition - 0.6581 65.81%
CYP2C9 inhibition - 0.8366 83.66%
CYP2C19 inhibition - 0.8778 87.78%
CYP2D6 inhibition - 0.8897 88.97%
CYP1A2 inhibition - 0.8222 82.22%
CYP2C8 inhibition + 0.7363 73.63%
CYP inhibitory promiscuity - 0.8640 86.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5260 52.60%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.8967 89.67%
Skin irritation - 0.7550 75.50%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7396 73.96%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.8595 85.95%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.4861 48.61%
Acute Oral Toxicity (c) III 0.5547 55.47%
Estrogen receptor binding + 0.8210 82.10%
Androgen receptor binding + 0.7963 79.63%
Thyroid receptor binding + 0.6043 60.43%
Glucocorticoid receptor binding + 0.7218 72.18%
Aromatase binding + 0.7723 77.23%
PPAR gamma + 0.8431 84.31%
Honey bee toxicity - 0.7021 70.21%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9889 98.89%

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 98.96% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.03% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.59% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.44% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.84% 96.31%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.92% 96.38%
CHEMBL3837 P07711 Cathepsin L 93.93% 96.61%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.16% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.67% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.79% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.42% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.30% 95.56%
CHEMBL4072 P07858 Cathepsin B 89.34% 93.67%
CHEMBL3401 O75469 Pregnane X receptor 89.07% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.91% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.89% 94.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.64% 95.83%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.63% 97.64%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.46% 91.24%
CHEMBL4531 P17931 Galectin-3 86.36% 96.90%
CHEMBL321 P14780 Matrix metalloproteinase 9 86.30% 92.12%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.70% 97.09%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.51% 94.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.97% 94.66%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.58% 99.18%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.57% 93.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.30% 91.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.62% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.23% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 82.01% 98.59%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.41% 96.90%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.26% 90.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.38% 93.00%

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 139590300
LOTUS LTS0011014
wikiData Q105035949