gliocladine E
| Internal ID | 7610dcb9-4913-45cd-bb7d-fe64d6b5dff0 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H20N4O3S4/c1-21-19(29)27-18-22(13-8-4-6-10-16(13)25-18,14-11-24-15-9-5-3-7-12(14)15)17(28)23(27,20(30)26(21)2)32-34-33-31-21/h3-11,17-18,24-25,28H,1-2H3/t17-,18+,21-,22+,23-/m0/s1 |
| InChI Key | LRILHDGEPRUUDR-PHXJMUFTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H20N4O3S4 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.04182521 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9106 | 91.06% |
| Caco-2 | - | 0.7103 | 71.03% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6929 | 69.29% |
| OATP2B1 inhibitior | - | 0.7131 | 71.31% |
| OATP1B1 inhibitior | + | 0.8720 | 87.20% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8872 | 88.72% |
| P-glycoprotein inhibitior | + | 0.6544 | 65.44% |
| P-glycoprotein substrate | + | 0.5622 | 56.22% |
| CYP3A4 substrate | + | 0.7158 | 71.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8185 | 81.85% |
| CYP3A4 inhibition | - | 0.9019 | 90.19% |
| CYP2C9 inhibition | - | 0.5218 | 52.18% |
| CYP2C19 inhibition | - | 0.5574 | 55.74% |
| CYP2D6 inhibition | - | 0.8834 | 88.34% |
| CYP1A2 inhibition | - | 0.7386 | 73.86% |
| CYP2C8 inhibition | - | 0.6537 | 65.37% |
| CYP inhibitory promiscuity | - | 0.7579 | 75.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5918 | 59.18% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9613 | 96.13% |
| Skin irritation | - | 0.7850 | 78.50% |
| Skin corrosion | - | 0.9269 | 92.69% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7172 | 71.72% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8613 | 86.13% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5395 | 53.95% |
| Acute Oral Toxicity (c) | III | 0.5362 | 53.62% |
| Estrogen receptor binding | + | 0.7200 | 72.00% |
| Androgen receptor binding | + | 0.7575 | 75.75% |
| Thyroid receptor binding | + | 0.7549 | 75.49% |
| Glucocorticoid receptor binding | + | 0.6264 | 62.64% |
| Aromatase binding | + | 0.6090 | 60.90% |
| PPAR gamma | + | 0.7791 | 77.91% |
| Honey bee toxicity | - | 0.7495 | 74.95% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8039 | 80.39% |
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 |
|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.07% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.68% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.72% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.59% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.28% | 88.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.67% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.25% | 94.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.64% | 98.59% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 90.04% | 89.44% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.42% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.30% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.76% | 92.97% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.23% | 90.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.78% | 90.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.31% | 96.39% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.44% | 85.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.19% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.54% | 97.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.43% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.20% | 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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| There are no matching plants. |
| PubChem | 139586438 |
| LOTUS | LTS0171635 |
| wikiData | Q77506514 |