Chaetoglobosin R
| Internal ID | 2a5e6064-4eff-431e-a2c9-a296d5b05259 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1R,3E,6R,7E,9S,11E,13R,14S,15S,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H38N2O6/c1-17-8-7-10-22-29(38)31(4,40)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(39)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37-38,40H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31-,32+/m0/s1 |
| InChI Key | GXXPQGPTEVHUTJ-NOQRJRBPSA-N |
| Popularity | 85 references in papers |
| Molecular Formula | C32H38N2O6 |
| Molecular Weight | 546.70 g/mol |
| Exact Mass | 546.27298694 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| CHEBI:68737 |
| Q27137156 |
| (1R,3E,6R,7E,9S,11E,13R,14S,15S,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione |
| (3S,3aR,4S,5S,6S,6aR,7E,10S,11E,13R,15E,17aR)-5,6,13-trihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2,3,3a,4,5,6,6a,9,10,13-decahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | - | 0.8485 | 84.85% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.4639 | 46.39% |
| OATP2B1 inhibitior | - | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.8550 | 85.50% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9514 | 95.14% |
| P-glycoprotein inhibitior | + | 0.6459 | 64.59% |
| P-glycoprotein substrate | + | 0.7264 | 72.64% |
| CYP3A4 substrate | + | 0.7178 | 71.78% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8580 | 85.80% |
| CYP3A4 inhibition | - | 0.8000 | 80.00% |
| CYP2C9 inhibition | - | 0.6926 | 69.26% |
| CYP2C19 inhibition | - | 0.7536 | 75.36% |
| CYP2D6 inhibition | - | 0.8485 | 84.85% |
| CYP1A2 inhibition | - | 0.7868 | 78.68% |
| CYP2C8 inhibition | + | 0.6483 | 64.83% |
| CYP inhibitory promiscuity | + | 0.5827 | 58.27% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4268 | 42.68% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9506 | 95.06% |
| Skin irritation | - | 0.7751 | 77.51% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3640 | 36.40% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8547 | 85.47% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7118 | 71.18% |
| Acute Oral Toxicity (c) | II | 0.4507 | 45.07% |
| Estrogen receptor binding | + | 0.7139 | 71.39% |
| Androgen receptor binding | + | 0.6350 | 63.50% |
| Thyroid receptor binding | + | 0.6345 | 63.45% |
| Glucocorticoid receptor binding | + | 0.7382 | 73.82% |
| Aromatase binding | + | 0.5893 | 58.93% |
| PPAR gamma | + | 0.7052 | 70.52% |
| Honey bee toxicity | - | 0.7317 | 73.17% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9241 | 92.41% |
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 | 99.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.78% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.43% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.71% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.05% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.98% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.55% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.02% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.95% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.29% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.27% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.35% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.05% | 90.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.33% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.84% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.94% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.06% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.56% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.36% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.16% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.72% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11192029 |
| LOTUS | LTS0219136 |
| wikiData | Q27137156 |