(16-Benzyl-9,10,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,11-dien-2-yl) acetate
| Internal ID | 3582a711-0019-45b7-940e-c368cde16da8 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (16-benzyl-9,10,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,11-dien-2-yl) acetate |
| SMILES (Canonical) | CC1CC(C=CC(C23C(C(C(C=C2C(C(C1)O)O)(C)O)C)C(NC3=O)CC4=CC=CC=C4)OC(=O)C)C |
| SMILES (Isomeric) | CC1CC(C=CC(C23C(C(C(C=C2C(C(C1)O)O)(C)O)C)C(NC3=O)CC4=CC=CC=C4)OC(=O)C)C |
| InChI | InChI=1S/C30H41NO6/c1-17-11-12-25(37-20(4)32)30-22(27(34)24(33)14-18(2)13-17)16-29(5,36)19(3)26(30)23(31-28(30)35)15-21-9-7-6-8-10-21/h6-12,16-19,23-27,33-34,36H,13-15H2,1-5H3,(H,31,35) |
| InChI Key | VAIGPVOBMHLZKR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H41NO6 |
| Molecular Weight | 511.60 g/mol |
| Exact Mass | 511.29338803 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (16-Benzyl-9,10,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,11-dien-2-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f47e5720-8575-11ee-811a-55dc19b5d2b7.jpg "2D Structure of (16-Benzyl-9,10,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,11-dien-2-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | - | 0.7252 | 72.52% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Plasma membrane | 0.6107 | 61.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8683 | 86.83% |
| OATP1B3 inhibitior | + | 0.9231 | 92.31% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9160 | 91.60% |
| P-glycoprotein inhibitior | - | 0.5148 | 51.48% |
| P-glycoprotein substrate | + | 0.6887 | 68.87% |
| CYP3A4 substrate | + | 0.6958 | 69.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8416 | 84.16% |
| CYP3A4 inhibition | - | 0.8480 | 84.80% |
| CYP2C9 inhibition | - | 0.8106 | 81.06% |
| CYP2C19 inhibition | - | 0.7977 | 79.77% |
| CYP2D6 inhibition | - | 0.9248 | 92.48% |
| CYP1A2 inhibition | - | 0.8723 | 87.23% |
| CYP2C8 inhibition | + | 0.5694 | 56.94% |
| CYP inhibitory promiscuity | - | 0.5131 | 51.31% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4645 | 46.45% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9582 | 95.82% |
| Skin irritation | - | 0.7409 | 74.09% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6634 | 66.34% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5358 | 53.58% |
| skin sensitisation | - | 0.8529 | 85.29% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6034 | 60.34% |
| Acute Oral Toxicity (c) | III | 0.4050 | 40.50% |
| Estrogen receptor binding | + | 0.7355 | 73.55% |
| Androgen receptor binding | + | 0.6866 | 68.66% |
| Thyroid receptor binding | + | 0.5645 | 56.45% |
| Glucocorticoid receptor binding | + | 0.7599 | 75.99% |
| Aromatase binding | + | 0.6475 | 64.75% |
| PPAR gamma | + | 0.6923 | 69.23% |
| Honey bee toxicity | - | 0.6465 | 64.65% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5951 | 59.51% |
| Fish aquatic toxicity | + | 0.9324 | 93.24% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.59% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.31% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.28% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.93% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.83% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.41% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.31% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.55% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.99% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.70% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.60% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.09% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.79% | 94.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.19% | 97.64% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.63% | 94.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.48% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.28% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.16% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162865692 |
| LOTUS | LTS0229345 |
| wikiData | Q105282750 |