Actinomycin Y2
| Internal ID | 8667e39e-8d0d-4edd-9cf6-e4202c64528a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-amino-1-N-[(3R,6S,7S,10S,16S)-7-(chloromethyl)-18-hydroxy-10,11,14-trimethyl-2,5,9,12,15-pentaoxo-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/C61H83ClN12O18/c1-24(2)41-57(85)73-21-32(75)19-34(73)56(84)69(12)22-37(77)71(14)30(10)60(88)91-36(20-62)45(55(83)65-41)68-53(81)39-40(63)49(79)29(9)51-46(39)64-44-33(17-16-27(7)50(44)92-51)52(80)67-43-31(11)90-61(89)47(26(5)6)72(15)38(78)23-70(13)59(87)48-35(76)18-28(8)74(48)58(86)42(25(3)4)66-54(43)82/h16-17,24-26,28,30-32,34-36,41-43,45,47-48,75-76H,18-23,63H2,1-15H3,(H,65,83)(H,66,82)(H,67,80)(H,68,81)/t28-,30-,31+,32?,34-,35-,36+,41+,42+,43-,45-,47-,48-/m0/s1 |
| InChI Key | QKJGGXMLLMNPEE-FYXQKJMOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C61H83ClN12O18 |
| Molecular Weight | 1307.80 g/mol |
| Exact Mass | 1306.5636815 g/mol |
| Topological Polar Surface Area (TPSA) | 396.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | -1.36 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8547 | 85.47% |
| Caco-2 | - | 0.8581 | 85.81% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4314 | 43.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8498 | 84.98% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.7269 | 72.69% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9758 | 97.58% |
| P-glycoprotein inhibitior | + | 0.7430 | 74.30% |
| P-glycoprotein substrate | + | 0.8681 | 86.81% |
| CYP3A4 substrate | + | 0.7454 | 74.54% |
| CYP2C9 substrate | + | 0.5941 | 59.41% |
| CYP2D6 substrate | - | 0.8430 | 84.30% |
| CYP3A4 inhibition | - | 0.8396 | 83.96% |
| CYP2C9 inhibition | - | 0.7929 | 79.29% |
| CYP2C19 inhibition | - | 0.8080 | 80.80% |
| CYP2D6 inhibition | - | 0.8608 | 86.08% |
| CYP1A2 inhibition | - | 0.8965 | 89.65% |
| CYP2C8 inhibition | + | 0.7939 | 79.39% |
| CYP inhibitory promiscuity | - | 0.8832 | 88.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5080 | 50.80% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8965 | 89.65% |
| Skin irritation | - | 0.7758 | 77.58% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7050 | 70.50% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7360 | 73.60% |
| skin sensitisation | - | 0.8627 | 86.27% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.4944 | 49.44% |
| Acute Oral Toxicity (c) | III | 0.4427 | 44.27% |
| Estrogen receptor binding | + | 0.7750 | 77.50% |
| Androgen receptor binding | + | 0.7983 | 79.83% |
| Thyroid receptor binding | + | 0.6552 | 65.52% |
| Glucocorticoid receptor binding | + | 0.7267 | 72.67% |
| Aromatase binding | + | 0.8068 | 80.68% |
| PPAR gamma | + | 0.8477 | 84.77% |
| Honey bee toxicity | - | 0.6393 | 63.93% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9241 | 92.41% |
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 | 97.39% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.18% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.02% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 92.36% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.07% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.85% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.95% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.85% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.68% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.23% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.58% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.54% | 96.90% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.62% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.46% | 93.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.26% | 96.67% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.60% | 89.62% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.98% | 85.83% |
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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| There are no matching plants. |
| PubChem | 25209547 |
| LOTUS | LTS0187078 |
| wikiData | Q75053395 |