[2-[[1-[2-[[8-Amino-4,6-dimethyl-7-oxo-1,9-bis[[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]carbamoyl]phenoxazin-3-yl]amino]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 2-amino-3-methylbutanoate
| Internal ID | d0564f70-6584-4962-b77a-ff4ced6aaeca |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [2-[[1-[2-[[8-amino-4,6-dimethyl-7-oxo-1,9-bis[[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]carbamoyl]phenoxazin-3-yl]amino]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 2-amino-3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C76H109N15O22/c1-32(2)51(77)73(105)109-31-47(93)80-55(35(7)8)74(106)110-30-46(92)79-43-27-42(65(97)84-56-40(15)111-75(107)60(36(9)10)88(19)48(94)28-86(17)69(101)44-23-21-25-90(44)71(103)53(33(3)4)82-67(56)99)58-63(38(43)13)113-64-39(14)62(96)52(78)50(59(64)81-58)66(98)85-57-41(16)112-76(108)61(37(11)12)89(20)49(95)29-87(18)70(102)45-24-22-26-91(45)72(104)54(34(5)6)83-68(57)100/h27,32-37,40-41,44-45,51,53-57,60-61H,21-26,28-31,77-78H2,1-20H3,(H,79,92)(H,80,93)(H,82,99)(H,83,100)(H,84,97)(H,85,98) |
| InChI Key | SEGUUECEFSYLBO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C76H109N15O22 |
| Molecular Weight | 1584.80 g/mol |
| Exact Mass | 1583.78716016 g/mol |
| Topological Polar Surface Area (TPSA) | 492.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | -0.13 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 18 |
| SCHEMBL29358249 |
![2D Structure of [2-[[1-[2-[[8-Amino-4,6-dimethyl-7-oxo-1,9-bis[[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]carbamoyl]phenoxazin-3-yl]amino]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 2-amino-3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/actinomycin-d2.jpg "2D Structure of [2-[[1-[2-[[8-Amino-4,6-dimethyl-7-oxo-1,9-bis[[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]carbamoyl]phenoxazin-3-yl]amino]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl] 2-amino-3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6821 | 68.21% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Nucleus | 0.4606 | 46.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8607 | 86.07% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9515 | 95.15% |
| P-glycoprotein inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein substrate | + | 0.8691 | 86.91% |
| CYP3A4 substrate | + | 0.7402 | 74.02% |
| CYP2C9 substrate | + | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8552 | 85.52% |
| CYP3A4 inhibition | - | 0.6237 | 62.37% |
| CYP2C9 inhibition | - | 0.8514 | 85.14% |
| CYP2C19 inhibition | - | 0.8896 | 88.96% |
| CYP2D6 inhibition | - | 0.8534 | 85.34% |
| CYP1A2 inhibition | - | 0.8854 | 88.54% |
| CYP2C8 inhibition | + | 0.7847 | 78.47% |
| CYP inhibitory promiscuity | - | 0.7369 | 73.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5753 | 57.53% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7777 | 77.77% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6968 | 69.68% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8831 | 88.31% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.6731 | 67.31% |
| Acute Oral Toxicity (c) | I | 0.4028 | 40.28% |
| Estrogen receptor binding | + | 0.6786 | 67.86% |
| Androgen receptor binding | + | 0.8189 | 81.89% |
| Thyroid receptor binding | + | 0.7046 | 70.46% |
| Glucocorticoid receptor binding | + | 0.7726 | 77.26% |
| Aromatase binding | + | 0.8081 | 80.81% |
| PPAR gamma | + | 0.8246 | 82.46% |
| Honey bee toxicity | - | 0.6809 | 68.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8692 | 86.92% |
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 | 97.15% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.89% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.29% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.42% | 81.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.84% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.76% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.51% | 93.03% |
| CHEMBL3691 | Q13822 | Autotaxin | 90.33% | 96.39% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.33% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.87% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.90% | 94.45% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.11% | 96.67% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.96% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.66% | 91.11% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.63% | 82.38% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 85.39% | 80.71% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.24% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.16% | 94.42% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.88% | 89.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.64% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.41% | 93.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.91% | 98.05% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 82.72% | 85.83% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.70% | 90.08% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.03% | 85.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.38% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.81% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.74% | 85.14% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.37% | 99.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.15% | 86.33% |
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.
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| PubChem | 16131337 |
| LOTUS | LTS0262080 |
| wikiData | Q105251156 |