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Actinomycin D2

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 58371337-2a72-450f-a6c6-6129cf5b8033
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-butyl-9,11-dimethyl-4-N,6-N-bis[(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]-5H-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C67H94N12O16/c1-18-19-24-42-68-51-45(59(83)73-49-38(13)93-67(91)54(34(8)9)77(17)44(81)30-75(15)63(87)41-23-21-28-79(41)65(89)47(32(4)5)71-61(49)85)52-57(36(11)56(51)94-42)95-55-35(10)25-26-39(50(55)69-52)58(82)72-48-37(12)92-66(90)53(33(6)7)76(16)43(80)29-74(14)62(86)40-22-20-27-78(40)64(88)46(31(2)3)70-60(48)84/h25-26,31-34,37-38,40-41,46-49,53-54,69H,18-24,27-30H2,1-17H3,(H,70,84)(H,71,85)(H,72,82)(H,73,83)/t37-,38-,40+,41+,46-,47-,48+,49+,53+,54+/m1/s1
InChI Key LVUIWVVYJPULHQ-ZXCQBMGPSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C67H94N12O16
Molecular Weight 1323.50 g/mol
Exact Mass 1322.69107496 g/mol
Topological Polar Surface Area (TPSA) 338.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 3.87
H-Bond Acceptor 18
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Actinomycin D2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7070 70.70%
Caco-2 - 0.8574 85.74%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Nucleus 0.3363 33.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8395 83.95%
OATP1B3 inhibitior + 0.9231 92.31%
MATE1 inhibitior - 0.8023 80.23%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9680 96.80%
P-glycoprotein inhibitior + 0.7441 74.41%
P-glycoprotein substrate + 0.8771 87.71%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate - 0.5947 59.47%
CYP2D6 substrate - 0.8490 84.90%
CYP3A4 inhibition - 0.7755 77.55%
CYP2C9 inhibition - 0.8293 82.93%
CYP2C19 inhibition - 0.8399 83.99%
CYP2D6 inhibition - 0.8681 86.81%
CYP1A2 inhibition - 0.8960 89.60%
CYP2C8 inhibition + 0.7810 78.10%
CYP inhibitory promiscuity - 0.7088 70.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.7970 79.70%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7403 74.03%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation - 0.8966 89.66%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7726 77.26%
Acute Oral Toxicity (c) I 0.5511 55.11%
Estrogen receptor binding + 0.7999 79.99%
Androgen receptor binding + 0.8116 81.16%
Thyroid receptor binding + 0.6535 65.35%
Glucocorticoid receptor binding + 0.7324 73.24%
Aromatase binding + 0.8195 81.95%
PPAR gamma + 0.8416 84.16%
Honey bee toxicity - 0.7283 72.83%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9739 97.39%

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 99.40% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.19% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.84% 99.23%
CHEMBL3837 P07711 Cathepsin L 96.18% 96.61%
CHEMBL4072 P07858 Cathepsin B 94.90% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.61% 93.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.05% 82.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.61% 90.71%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 92.39% 93.65%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.16% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.68% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.66% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.93% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.15% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.08% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.03% 95.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.02% 96.31%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.49% 94.66%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.84% 90.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.57% 100.00%
CHEMBL3691 Q13822 Autotaxin 87.26% 96.39%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.65% 85.14%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 86.18% 85.83%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.01% 96.90%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.81% 98.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.49% 90.93%
CHEMBL1902 P62942 FK506-binding protein 1A 83.05% 97.05%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.27% 97.64%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.97% 97.56%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.60% 97.53%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.26% 95.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.07% 91.03%
CHEMBL3401 O75469 Pregnane X receptor 80.63% 94.73%

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 139590299
LOTUS LTS0162990
wikiData Q105007861