18-[(4-Hydroxyphenyl)methyl]-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,14-triene-3,8,20-trione
| Internal ID | 8fd2f1c1-9236-4845-bb14-f4bf0b2774fa |
| Taxonomy | Alkaloids and derivatives > Cytochalasans |
| IUPAC Name | 18-[(4-hydroxyphenyl)methyl]-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,14-triene-3,8,20-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H33NO6/c1-16-6-5-7-21-14-18(3)19(4)24-23(15-20-8-10-22(30)11-9-20)29-26(32)28(21,24)35-27(33)34-13-12-17(2)25(16)31/h5,7-14,16-17,19,21,23-24,30H,6,15H2,1-4H3,(H,29,32) |
| InChI Key | QOOQHQWQVSYXFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H33NO6 |
| Molecular Weight | 479.60 g/mol |
| Exact Mass | 479.23078777 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 18-[(4-Hydroxyphenyl)methyl]-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,14-triene-3,8,20-trione](https://plantaedb.com/storage/docs/compounds/2023/11/642b6ec0-85e7-11ee-b7d8-23a7827650e7.jpg "2D Structure of 18-[(4-Hydroxyphenyl)methyl]-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,14-triene-3,8,20-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | - | 0.6446 | 64.46% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Plasma membrane | 0.5685 | 56.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8098 | 80.98% |
| OATP1B3 inhibitior | + | 0.9260 | 92.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9718 | 97.18% |
| P-glycoprotein inhibitior | + | 0.8200 | 82.00% |
| P-glycoprotein substrate | + | 0.7272 | 72.72% |
| CYP3A4 substrate | + | 0.6794 | 67.94% |
| CYP2C9 substrate | + | 0.5785 | 57.85% |
| CYP2D6 substrate | - | 0.8155 | 81.55% |
| CYP3A4 inhibition | - | 0.7521 | 75.21% |
| CYP2C9 inhibition | - | 0.6571 | 65.71% |
| CYP2C19 inhibition | - | 0.7298 | 72.98% |
| CYP2D6 inhibition | - | 0.8838 | 88.38% |
| CYP1A2 inhibition | - | 0.7935 | 79.35% |
| CYP2C8 inhibition | + | 0.6979 | 69.79% |
| CYP inhibitory promiscuity | + | 0.6380 | 63.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Danger | 0.4544 | 45.44% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9575 | 95.75% |
| Skin irritation | - | 0.7564 | 75.64% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8425 | 84.25% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6210 | 62.10% |
| skin sensitisation | - | 0.8055 | 80.55% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4554 | 45.54% |
| Acute Oral Toxicity (c) | III | 0.3805 | 38.05% |
| Estrogen receptor binding | + | 0.6655 | 66.55% |
| Androgen receptor binding | + | 0.7649 | 76.49% |
| Thyroid receptor binding | + | 0.6398 | 63.98% |
| Glucocorticoid receptor binding | + | 0.8734 | 87.34% |
| Aromatase binding | + | 0.5450 | 54.50% |
| PPAR gamma | + | 0.7423 | 74.23% |
| Honey bee toxicity | - | 0.7072 | 70.72% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9523 | 95.23% |
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 | 97.47% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.50% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.34% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.90% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.01% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.49% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.39% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.38% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.71% | 90.93% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.51% | 85.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.34% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.99% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.98% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.55% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.50% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.39% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.69% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.45% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.39% | 94.73% |
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 | 163065087 |
| LOTUS | LTS0183572 |
| wikiData | Q104196031 |