(2R,3E,5R,7S,9E,11S,14R,15R,16R)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione
| Internal ID | b6feacd2-ac44-4d88-ac4c-230f108ea334 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (2R,3E,5R,7S,9E,11S,14R,15R,16R)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35NO4/c1-17-9-8-12-21-15-18(2)19(3)24-22(16-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)25(17)31/h5-8,10-15,17,19,21-24,30,33H,9,16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,19-,21-,22+,23+,24-,27+,28?/m0/s1 |
| InChI Key | TUOTYDFTSBXZFM-QHLNMVOJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H35NO4 |
| Molecular Weight | 449.60 g/mol |
| Exact Mass | 449.25660860 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2R,3E,5R,7S,9E,11S,14R,15R,16R)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/21273000-7f19-11ee-8b7f-8f26c1c8624e.jpg "2D Structure of (2R,3E,5R,7S,9E,11S,14R,15R,16R)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.6767 | 67.67% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Plasma membrane | 0.6583 | 65.83% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8758 | 87.58% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9644 | 96.44% |
| P-glycoprotein inhibitior | - | 0.8136 | 81.36% |
| P-glycoprotein substrate | + | 0.6118 | 61.18% |
| CYP3A4 substrate | + | 0.6589 | 65.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8263 | 82.63% |
| CYP3A4 inhibition | - | 0.9240 | 92.40% |
| CYP2C9 inhibition | - | 0.7067 | 70.67% |
| CYP2C19 inhibition | - | 0.7528 | 75.28% |
| CYP2D6 inhibition | - | 0.8931 | 89.31% |
| CYP1A2 inhibition | - | 0.8581 | 85.81% |
| CYP2C8 inhibition | - | 0.5731 | 57.31% |
| CYP inhibitory promiscuity | + | 0.7253 | 72.53% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4186 | 41.86% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9707 | 97.07% |
| Skin irritation | - | 0.7492 | 74.92% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4280 | 42.80% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5309 | 53.09% |
| skin sensitisation | - | 0.8425 | 84.25% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8548 | 85.48% |
| Acute Oral Toxicity (c) | II | 0.3187 | 31.87% |
| Estrogen receptor binding | + | 0.7007 | 70.07% |
| Androgen receptor binding | + | 0.6777 | 67.77% |
| Thyroid receptor binding | + | 0.6526 | 65.26% |
| Glucocorticoid receptor binding | + | 0.7668 | 76.68% |
| Aromatase binding | + | 0.6333 | 63.33% |
| PPAR gamma | + | 0.6530 | 65.30% |
| Honey bee toxicity | - | 0.7930 | 79.30% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8704 | 87.04% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.40% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.04% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.31% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.07% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.34% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.48% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.98% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.63% | 97.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.42% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.02% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.02% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.77% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.70% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588745 |
| LOTUS | LTS0036452 |
| wikiData | Q105264908 |