16-Benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
| Internal ID | f68ab513-c58c-476a-9e24-4fd3a2359d8b |
| Taxonomy | Alkaloids and derivatives > Cytochalasans |
| IUPAC Name | 16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione |
| SMILES (Canonical) | CC1CC=CC2C=C(C(C3C2(C(=O)C=CC(C1)(C)O)C(=O)NC3CC4=CC=CC=C4)C)C |
| SMILES (Isomeric) | CC1CC=CC2C=C(C(C3C2(C(=O)C=CC(C1)(C)O)C(=O)NC3CC4=CC=CC=C4)C)C |
| InChI | InChI=1S/C28H35NO3/c1-18-9-8-12-22-15-19(2)20(3)25-23(16-21-10-6-5-7-11-21)29-26(31)28(22,25)24(30)13-14-27(4,32)17-18/h5-8,10-15,18,20,22-23,25,32H,9,16-17H2,1-4H3,(H,29,31) |
| InChI Key | IOBNBRRIMVICEY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H35NO3 |
| Molecular Weight | 433.60 g/mol |
| Exact Mass | 433.26169398 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 16-Benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/587e7750-85e6-11ee-8983-4b6b269855f4.jpg "2D Structure of 16-Benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | - | 0.5615 | 56.15% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.5529 | 55.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8572 | 85.72% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9760 | 97.60% |
| P-glycoprotein inhibitior | - | 0.6237 | 62.37% |
| P-glycoprotein substrate | + | 0.6533 | 65.33% |
| CYP3A4 substrate | + | 0.6594 | 65.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8788 | 87.88% |
| CYP3A4 inhibition | - | 0.7529 | 75.29% |
| CYP2C9 inhibition | - | 0.5852 | 58.52% |
| CYP2C19 inhibition | - | 0.5907 | 59.07% |
| CYP2D6 inhibition | - | 0.9079 | 90.79% |
| CYP1A2 inhibition | - | 0.8033 | 80.33% |
| CYP2C8 inhibition | + | 0.5367 | 53.67% |
| CYP inhibitory promiscuity | + | 0.7157 | 71.57% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Danger | 0.3871 | 38.71% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9791 | 97.91% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3914 | 39.14% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5468 | 54.68% |
| skin sensitisation | - | 0.8405 | 84.05% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7552 | 75.52% |
| Acute Oral Toxicity (c) | I | 0.3344 | 33.44% |
| Estrogen receptor binding | + | 0.7540 | 75.40% |
| Androgen receptor binding | + | 0.6529 | 65.29% |
| Thyroid receptor binding | + | 0.6341 | 63.41% |
| Glucocorticoid receptor binding | + | 0.7508 | 75.08% |
| Aromatase binding | + | 0.7854 | 78.54% |
| PPAR gamma | + | 0.7690 | 76.90% |
| Honey bee toxicity | - | 0.7765 | 77.65% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8172 | 81.72% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.75% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.33% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.78% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.02% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.33% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.40% | 97.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.38% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.58% | 93.99% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.39% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.39% | 97.09% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.47% | 95.48% |
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 | 162992474 |
| LOTUS | LTS0053517 |
| wikiData | Q104168961 |