Gliocladine C
| Internal ID | d15d900d-eb1e-41c7-8194-64490cae4a2e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H20N4O3S2/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(27,32-31-21)20(30)26(21)2/h3-11,17-18,24-25,28H,1-2H3/t17-,18+,21-,22+,23-/m0/s1 |
| InChI Key | MRBZKCMQZBKXMZ-PHXJMUFTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H20N4O3S2 |
| Molecular Weight | 464.60 g/mol |
| Exact Mass | 464.09768286 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione |
| (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo(12.2.2.01,12.03,11.04,9)octadeca-4,6,8-triene-13,17-dione |
| RefChem:143357 |
| CHEBI:200113 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9124 | 91.24% |
| Caco-2 | - | 0.6340 | 63.40% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6453 | 64.53% |
| OATP2B1 inhibitior | - | 0.7118 | 71.18% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8642 | 86.42% |
| P-glycoprotein inhibitior | + | 0.6207 | 62.07% |
| P-glycoprotein substrate | + | 0.5226 | 52.26% |
| CYP3A4 substrate | + | 0.7048 | 70.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8185 | 81.85% |
| CYP3A4 inhibition | - | 0.8988 | 89.88% |
| CYP2C9 inhibition | + | 0.5395 | 53.95% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8882 | 88.82% |
| CYP1A2 inhibition | - | 0.7074 | 70.74% |
| CYP2C8 inhibition | - | 0.7105 | 71.05% |
| CYP inhibitory promiscuity | - | 0.7624 | 76.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5978 | 59.78% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9715 | 97.15% |
| Skin irritation | - | 0.7889 | 78.89% |
| Skin corrosion | - | 0.9297 | 92.97% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7397 | 73.97% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8653 | 86.53% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5646 | 56.46% |
| Acute Oral Toxicity (c) | III | 0.5522 | 55.22% |
| Estrogen receptor binding | + | 0.6975 | 69.75% |
| Androgen receptor binding | + | 0.7617 | 76.17% |
| Thyroid receptor binding | + | 0.7665 | 76.65% |
| Glucocorticoid receptor binding | + | 0.6342 | 63.42% |
| Aromatase binding | + | 0.5865 | 58.65% |
| PPAR gamma | + | 0.7628 | 76.28% |
| Honey bee toxicity | - | 0.7512 | 75.12% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7687 | 76.87% |
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 | 97.96% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.51% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.33% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.22% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.08% | 91.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.68% | 88.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.24% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.18% | 94.75% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.16% | 92.97% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 88.97% | 89.44% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.42% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.47% | 98.59% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 87.21% | 85.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.78% | 90.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.31% | 96.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.24% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.63% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.43% | 97.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.27% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53261447 |
| LOTUS | LTS0038752 |
| wikiData | Q75069281 |