5,6-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,20-dione
| Internal ID | 897c4d26-7143-4335-a064-f8e292bd47fe |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 5,6-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,20-dione |
| SMILES (Canonical) | CC1CC=CC2C=C(C(C3C2(C(=O)CCC(C(C(=C1)C)O)O)C(=O)NC3CC4=CNC5=CC=CC=C54)C)C |
| SMILES (Isomeric) | CC1CC=CC2C=C(C(C3C2(C(=O)CCC(C(C(=C1)C)O)O)C(=O)NC3CC4=CNC5=CC=CC=C54)C)C |
| InChI | InChI=1S/C32H40N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26-27,29-30,33,35,37H,8,12-13,16H2,1-4H3,(H,34,38) |
| InChI Key | PIJSZACUNSKNMK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H40N2O4 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.29880776 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5,6-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,20-dione](https://plantaedb.com/storage/docs/compounds/2023/11/108d03e0-854e-11ee-87ea-6bb9559db65f.jpg "2D Structure of 5,6-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,20-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9651 | 96.51% |
| Caco-2 | - | 0.7762 | 77.62% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5985 | 59.85% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8925 | 89.25% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7593 | 75.93% |
| BSEP inhibitior | + | 0.9834 | 98.34% |
| P-glycoprotein inhibitior | + | 0.7353 | 73.53% |
| P-glycoprotein substrate | + | 0.6708 | 67.08% |
| CYP3A4 substrate | + | 0.7084 | 70.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8246 | 82.46% |
| CYP3A4 inhibition | - | 0.6506 | 65.06% |
| CYP2C9 inhibition | - | 0.7730 | 77.30% |
| CYP2C19 inhibition | - | 0.7686 | 76.86% |
| CYP2D6 inhibition | - | 0.9030 | 90.30% |
| CYP1A2 inhibition | - | 0.7842 | 78.42% |
| CYP2C8 inhibition | + | 0.5610 | 56.10% |
| CYP inhibitory promiscuity | - | 0.5659 | 56.59% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4214 | 42.14% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9698 | 96.98% |
| Skin irritation | - | 0.7624 | 76.24% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7911 | 79.11% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5659 | 56.59% |
| skin sensitisation | - | 0.8586 | 85.86% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8077 | 80.77% |
| Acute Oral Toxicity (c) | III | 0.4062 | 40.62% |
| Estrogen receptor binding | + | 0.8080 | 80.80% |
| Androgen receptor binding | + | 0.6477 | 64.77% |
| Thyroid receptor binding | + | 0.6192 | 61.92% |
| Glucocorticoid receptor binding | + | 0.7856 | 78.56% |
| Aromatase binding | + | 0.5922 | 59.22% |
| PPAR gamma | + | 0.7138 | 71.38% |
| Honey bee toxicity | - | 0.7820 | 78.20% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8116 | 81.16% |
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 | 99.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.18% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.05% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.57% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.60% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.86% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.61% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.75% | 88.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.37% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.29% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.70% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.44% | 97.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.08% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.98% | 94.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.25% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.33% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.87% | 93.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.65% | 98.59% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.48% | 96.39% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.21% | 96.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.12% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.00% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.90% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162857486 |
| LOTUS | LTS0093498 |
| wikiData | Q104194836 |