Actinomycin G4
| Internal ID | 9f0d485c-be47-4a2b-a523-802b6db2eed5 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-amino-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-oxo-1-N-[(3R,6S,7R,10S,16S)-7,10,11,14-tetramethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C61H84N12O17/c1-25(2)41-57(83)72-21-17-18-35(72)56(82)68(13)23-37(75)70(15)31(10)60(86)88-32(11)44(55(81)64-41)67-53(79)39-40(62)49(77)30(9)51-46(39)63-45-34(20-19-28(7)50(45)90-51)52(78)66-43-33(12)89-61(87)47(27(5)6)71(16)38(76)24-69(14)59(85)48-36(74)22-29(8)73(48)58(84)42(26(3)4)65-54(43)80/h19-20,25-27,29,31-33,35-36,41-44,47-48,74H,17-18,21-24,62H2,1-16H3,(H,64,81)(H,65,80)(H,66,78)(H,67,79)/t29-,31-,32+,33+,35-,36-,41+,42+,43-,44-,47-,48-/m0/s1 |
| InChI Key | GIGMLGIDQHFTEK-GCPPAZRVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C61H84N12O17 |
| Molecular Weight | 1257.40 g/mol |
| Exact Mass | 1256.60773926 g/mol |
| Topological Polar Surface Area (TPSA) | 376.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | -0.55 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| CHEMBL503370 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6525 | 65.25% |
| Caco-2 | - | 0.8575 | 85.75% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.3987 | 39.87% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8971 | 89.71% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.7269 | 72.69% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9698 | 96.98% |
| P-glycoprotein inhibitior | + | 0.7444 | 74.44% |
| P-glycoprotein substrate | + | 0.8733 | 87.33% |
| CYP3A4 substrate | + | 0.7366 | 73.66% |
| CYP2C9 substrate | + | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8412 | 84.12% |
| CYP3A4 inhibition | - | 0.9054 | 90.54% |
| CYP2C9 inhibition | - | 0.8987 | 89.87% |
| CYP2C19 inhibition | - | 0.9132 | 91.32% |
| CYP2D6 inhibition | - | 0.9151 | 91.51% |
| CYP1A2 inhibition | - | 0.9257 | 92.57% |
| CYP2C8 inhibition | + | 0.7648 | 76.48% |
| CYP inhibitory promiscuity | - | 0.9416 | 94.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5966 | 59.66% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8970 | 89.70% |
| Skin irritation | - | 0.7758 | 77.58% |
| Skin corrosion | - | 0.9331 | 93.31% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7169 | 71.69% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7967 | 79.67% |
| skin sensitisation | - | 0.8712 | 87.12% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6616 | 66.16% |
| Acute Oral Toxicity (c) | I | 0.7004 | 70.04% |
| Estrogen receptor binding | + | 0.8395 | 83.95% |
| Androgen receptor binding | + | 0.8168 | 81.68% |
| Thyroid receptor binding | + | 0.6414 | 64.14% |
| Glucocorticoid receptor binding | + | 0.7242 | 72.42% |
| Aromatase binding | + | 0.8276 | 82.76% |
| PPAR gamma | + | 0.8582 | 85.82% |
| Honey bee toxicity | - | 0.6836 | 68.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8500 | 85.00% |
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 | 97.18% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.27% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.31% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.03% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.48% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.05% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.05% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.23% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.02% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.34% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.52% | 93.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.22% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.50% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.34% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.89% | 93.03% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.26% | 92.98% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.83% | 88.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.32% | 89.00% |
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 | 16083116 |
| LOTUS | LTS0106054 |
| wikiData | Q105008962 |