6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione
| Internal ID | 8343c8ab-6896-49b9-b7bd-fd7375b66024 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione |
| SMILES (Canonical) | CC1CC=CC2C=C(C(C3C2(C(=O)C=CCC(C(=C1)C)O)C(=O)NC3CC4=CNC5=CC=CC=C54)C)C |
| SMILES (Isomeric) | CC1CC=CC2C=C(C(C3C2(C(=O)C=CCC(C(=C1)C)O)C(=O)NC3CC4=CNC5=CC=CC=C54)C)C |
| InChI | InChI=1S/C32H38N2O3/c1-19-9-7-10-24-16-20(2)22(4)30-27(17-23-18-33-26-12-6-5-11-25(23)26)34-31(37)32(24,30)29(36)14-8-13-28(35)21(3)15-19/h5-8,10-12,14-16,18-19,22,24,27-28,30,33,35H,9,13,17H2,1-4H3,(H,34,37) |
| InChI Key | KJNZESBAHPOZTI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H38N2O3 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.28824308 g/mol |
| Topological Polar Surface Area (TPSA) | 82.20 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione](https://plantaedb.com/storage/docs/compounds/2023/11/652a12f0-85c3-11ee-91ad-d1b4e22a0279.jpg "2D Structure of 6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.7285 | 72.85% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5047 | 50.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8802 | 88.02% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9973 | 99.73% |
| P-glycoprotein inhibitior | + | 0.7930 | 79.30% |
| P-glycoprotein substrate | + | 0.6805 | 68.05% |
| CYP3A4 substrate | + | 0.6989 | 69.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.5598 | 55.98% |
| CYP2C9 inhibition | - | 0.5889 | 58.89% |
| CYP2C19 inhibition | - | 0.6155 | 61.55% |
| CYP2D6 inhibition | - | 0.8732 | 87.32% |
| CYP1A2 inhibition | - | 0.7118 | 71.18% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.7536 | 75.36% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4251 | 42.51% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9641 | 96.41% |
| Skin irritation | - | 0.7817 | 78.17% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7251 | 72.51% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5926 | 59.26% |
| skin sensitisation | - | 0.8561 | 85.61% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7874 | 78.74% |
| Acute Oral Toxicity (c) | II | 0.4105 | 41.05% |
| Estrogen receptor binding | + | 0.8192 | 81.92% |
| Androgen receptor binding | + | 0.6287 | 62.87% |
| Thyroid receptor binding | + | 0.6761 | 67.61% |
| Glucocorticoid receptor binding | + | 0.8224 | 82.24% |
| Aromatase binding | + | 0.6565 | 65.65% |
| PPAR gamma | + | 0.7767 | 77.67% |
| Honey bee toxicity | - | 0.7409 | 74.09% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9161 | 91.61% |
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 | 98.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.98% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.27% | 85.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.00% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.57% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.08% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.46% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.25% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.00% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.11% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.97% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.10% | 97.64% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.46% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.36% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.16% | 92.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.13% | 95.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.63% | 96.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.54% | 97.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.48% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.79% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.93% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.88% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.73% | 93.03% |
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 | 72972347 |
| LOTUS | LTS0168304 |
| wikiData | Q104170334 |