6-hydroxy-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,5,20-trione
| Internal ID | 14f66b41-521a-4ea7-b100-9dc4a9dbff73 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 6-hydroxy-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,5,20-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H38N2O5/c1-18-7-6-8-23-14-22(17-35)20(3)29-26(15-21-16-33-25-10-5-4-9-24(21)25)34-31(39)32(23,29)28(37)12-11-27(36)30(38)19(2)13-18/h4-6,8-10,13-14,16,18,20,23,26,29-30,33,35,38H,7,11-12,15,17H2,1-3H3,(H,34,39) |
| InChI Key | LTGWTFPLXKRKOU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H38N2O5 |
| Molecular Weight | 530.70 g/mol |
| Exact Mass | 530.27807232 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6-hydroxy-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,5,20-trione](https://plantaedb.com/storage/docs/compounds/2023/11/4e3e1220-80ff-11ee-9d34-cfb979dcd619.jpg "2D Structure of 6-hydroxy-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,5,20-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.8465 | 84.65% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6294 | 62.94% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.8606 | 86.06% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | + | 0.9930 | 99.30% |
| P-glycoprotein inhibitior | + | 0.7154 | 71.54% |
| P-glycoprotein substrate | + | 0.6603 | 66.03% |
| CYP3A4 substrate | + | 0.7125 | 71.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8266 | 82.66% |
| CYP3A4 inhibition | - | 0.5590 | 55.90% |
| CYP2C9 inhibition | - | 0.7921 | 79.21% |
| CYP2C19 inhibition | - | 0.8215 | 82.15% |
| CYP2D6 inhibition | - | 0.9060 | 90.60% |
| CYP1A2 inhibition | - | 0.7186 | 71.86% |
| CYP2C8 inhibition | + | 0.5897 | 58.97% |
| CYP inhibitory promiscuity | - | 0.5400 | 54.00% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4736 | 47.36% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9686 | 96.86% |
| Skin irritation | - | 0.7456 | 74.56% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6842 | 68.42% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8672 | 86.72% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6485 | 64.85% |
| Acute Oral Toxicity (c) | III | 0.5525 | 55.25% |
| Estrogen receptor binding | + | 0.7985 | 79.85% |
| Androgen receptor binding | + | 0.6413 | 64.13% |
| Thyroid receptor binding | + | 0.6065 | 60.65% |
| Glucocorticoid receptor binding | + | 0.7941 | 79.41% |
| Aromatase binding | + | 0.5741 | 57.41% |
| PPAR gamma | + | 0.7213 | 72.13% |
| Honey bee toxicity | - | 0.7760 | 77.60% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7957 | 79.57% |
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 | 99.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.91% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.72% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.47% | 85.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.31% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.79% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.66% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.63% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.75% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.50% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.50% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.98% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.85% | 97.79% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.64% | 97.64% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.23% | 96.39% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.61% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.89% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.29% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.11% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.66% | 96.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.75% | 93.03% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.37% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163063268 |
| LOTUS | LTS0009715 |
| wikiData | Q104171297 |