30-di-(O-methyl)actamycin25
| Internal ID | 33b169cf-a685-4fab-8f11-05841ba3da11 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | (7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone |
| SMILES (Canonical) | CC1C=CC=CC=C(C(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=O)C(=CC(C(C(C=CC(CC=C(C(=O)CC1O)C)O)C)O)C)C)O)C)OC)C |
| SMILES (Isomeric) | C[C@H]1/C=C/C=C\C=C(/C(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=O)/C(=C/[C@@H]([C@H]([C@H](/C=C/[C@H](C/C=C(/C(=O)C[C@@H]1O)\C)O)C)O)C)/C)O)C)OC)\C |
| InChI | InChI=1S/C41H49NO10/c1-21-12-10-9-11-13-24(4)41(51)42-34-38(49)29-19-27(7)37(48)33(32(29)39(50)40(34)52-8)36(47)26(6)18-25(5)35(46)23(3)15-17-28(43)16-14-22(2)31(45)20-30(21)44/h9-15,17-19,21,23,25,28,30,35,43-44,46,48H,16,20H2,1-8H3,(H,42,51)/b11-9-,12-10+,17-15+,22-14+,24-13-,26-18+/t21-,23-,25-,28-,30-,35-/m0/s1 |
| InChI Key | AWDFLSTVICEQJQ-AWYKWAPWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H49NO10 |
| Molecular Weight | 715.80 g/mol |
| Exact Mass | 715.33564676 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| (7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone |
| (7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo(28.3.1.05,33)tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone |
| RefChem:95509 |
| CHEBI:224374 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | - | 0.8461 | 84.61% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5653 | 56.53% |
| OATP2B1 inhibitior | + | 0.7187 | 71.87% |
| OATP1B1 inhibitior | + | 0.8396 | 83.96% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9562 | 95.62% |
| P-glycoprotein inhibitior | + | 0.7622 | 76.22% |
| P-glycoprotein substrate | + | 0.7057 | 70.57% |
| CYP3A4 substrate | + | 0.7164 | 71.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8802 | 88.02% |
| CYP3A4 inhibition | - | 0.5565 | 55.65% |
| CYP2C9 inhibition | - | 0.8341 | 83.41% |
| CYP2C19 inhibition | - | 0.7757 | 77.57% |
| CYP2D6 inhibition | - | 0.8900 | 89.00% |
| CYP1A2 inhibition | - | 0.6898 | 68.98% |
| CYP2C8 inhibition | + | 0.7344 | 73.44% |
| CYP inhibitory promiscuity | - | 0.7825 | 78.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9518 | 95.18% |
| Carcinogenicity (trinary) | Non-required | 0.5711 | 57.11% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9173 | 91.73% |
| Skin irritation | - | 0.8005 | 80.05% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7337 | 73.37% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8868 | 88.68% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5209 | 52.09% |
| Acute Oral Toxicity (c) | III | 0.6031 | 60.31% |
| Estrogen receptor binding | + | 0.8275 | 82.75% |
| Androgen receptor binding | + | 0.7531 | 75.31% |
| Thyroid receptor binding | + | 0.6064 | 60.64% |
| Glucocorticoid receptor binding | + | 0.7684 | 76.84% |
| Aromatase binding | + | 0.5793 | 57.93% |
| PPAR gamma | + | 0.7246 | 72.46% |
| Honey bee toxicity | - | 0.7040 | 70.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8231 | 82.31% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.27% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.19% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.14% | 94.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.94% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.87% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.61% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.29% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.20% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.21% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.19% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.82% | 95.89% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 88.93% | 95.52% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.71% | 91.07% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.18% | 99.15% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.96% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.55% | 90.71% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.34% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.71% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.50% | 98.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.94% | 91.71% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.80% | 95.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.74% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.84% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.86% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.24% | 93.99% |
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 | 139589224 |
| LOTUS | LTS0075334 |
| wikiData | Q104919969 |