Actinosporin C
| Internal ID | f5fa2ab2-5b17-4857-a92d-b453528c4eb4 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 6-hydroxy-3-methyl-1,8-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]benzo[a]anthracene-7,12-dione |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC=CC3=C2C(=O)C4=C(C=C5C=C(C=C(C5=C4C3=O)OC6C(C(C(C(O6)C)O)O)O)C)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=CC3=C2C(=O)C4=C(C=C5C=C(C=C(C5=C4C3=O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)C)O)O)O)O |
| InChI | InChI=1S/C31H32O13/c1-10-7-13-9-15(32)20-21(18(13)17(8-10)44-31-29(40)27(38)23(34)12(3)42-31)24(35)14-5-4-6-16(19(14)25(20)36)43-30-28(39)26(37)22(33)11(2)41-30/h4-9,11-12,22-23,26-34,37-40H,1-3H3/t11-,12-,22-,23-,26+,27+,28+,29+,30-,31-/m0/s1 |
| InChI Key | FTGCONHXBQOTPG-IKSNLRTHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H32O13 |
| Molecular Weight | 612.60 g/mol |
| Exact Mass | 612.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.04 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| CHEMBL3339196 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6478 | 64.78% |
| Caco-2 | - | 0.8612 | 86.12% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6075 | 60.75% |
| OATP2B1 inhibitior | - | 0.7079 | 70.79% |
| OATP1B1 inhibitior | + | 0.9148 | 91.48% |
| OATP1B3 inhibitior | + | 0.8812 | 88.12% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8647 | 86.47% |
| P-glycoprotein inhibitior | + | 0.5965 | 59.65% |
| P-glycoprotein substrate | - | 0.6894 | 68.94% |
| CYP3A4 substrate | + | 0.6165 | 61.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8559 | 85.59% |
| CYP3A4 inhibition | - | 0.9059 | 90.59% |
| CYP2C9 inhibition | - | 0.9744 | 97.44% |
| CYP2C19 inhibition | - | 0.9639 | 96.39% |
| CYP2D6 inhibition | - | 0.9612 | 96.12% |
| CYP1A2 inhibition | - | 0.7554 | 75.54% |
| CYP2C8 inhibition | + | 0.4938 | 49.38% |
| CYP inhibitory promiscuity | - | 0.8789 | 87.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5954 | 59.54% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8977 | 89.77% |
| Skin irritation | - | 0.7329 | 73.29% |
| Skin corrosion | - | 0.9420 | 94.20% |
| Ames mutagenesis | + | 0.6963 | 69.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6801 | 68.01% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8982 | 89.82% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6478 | 64.78% |
| Acute Oral Toxicity (c) | III | 0.5253 | 52.53% |
| Estrogen receptor binding | + | 0.7823 | 78.23% |
| Androgen receptor binding | - | 0.5417 | 54.17% |
| Thyroid receptor binding | + | 0.5160 | 51.60% |
| Glucocorticoid receptor binding | + | 0.6467 | 64.67% |
| Aromatase binding | - | 0.5498 | 54.98% |
| PPAR gamma | + | 0.7127 | 71.27% |
| Honey bee toxicity | - | 0.8232 | 82.32% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6150 | 61.50% |
| Fish aquatic toxicity | + | 0.9633 | 96.33% |
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 | 98.71% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.07% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.89% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.67% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.24% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.71% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.17% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.57% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.96% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.03% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.81% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.48% | 96.67% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.72% | 97.36% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.65% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.03% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.24% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.56% | 83.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.91% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.80% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 118715856 |
| LOTUS | LTS0061284 |
| wikiData | Q77279066 |