20-Benzyl-10,17,18-trimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,12-diene-3,22-dione
| Internal ID | c987900b-c377-484b-9809-4e1ec206fcfc |
| Taxonomy | Alkaloids and derivatives > Cytochalasans > Cytochalasins |
| IUPAC Name | 20-benzyl-10,17,18-trimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,12-diene-3,22-dione |
| SMILES (Canonical) | CC1CCCCC=CC(=O)OC23C(C=CC1)C4C(O4)(C(C2C(NC3=O)CC5=CC=CC=C5)C)C |
| SMILES (Isomeric) | CC1CCCCC=CC(=O)OC23C(C=CC1)C4C(O4)(C(C2C(NC3=O)CC5=CC=CC=C5)C)C |
| InChI | InChI=1S/C29H37NO4/c1-19-12-7-4-5-10-17-24(31)33-29-22(16-11-13-19)26-28(3,34-26)20(2)25(29)23(30-27(29)32)18-21-14-8-6-9-15-21/h6,8-11,14-17,19-20,22-23,25-26H,4-5,7,12-13,18H2,1-3H3,(H,30,32) |
| InChI Key | RALXUFVWILFUQT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H37NO4 |
| Molecular Weight | 463.60 g/mol |
| Exact Mass | 463.27225866 g/mol |
| Topological Polar Surface Area (TPSA) | 67.90 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 20-Benzyl-10,17,18-trimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,12-diene-3,22-dione](https://plantaedb.com/storage/docs/compounds/2023/11/05464440-82cf-11ee-adb7-57b5d7dd1822.jpg "2D Structure of 20-Benzyl-10,17,18-trimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,12-diene-3,22-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | - | 0.6843 | 68.43% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4180 | 41.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8194 | 81.94% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5822 | 58.22% |
| BSEP inhibitior | + | 0.9059 | 90.59% |
| P-glycoprotein inhibitior | + | 0.7338 | 73.38% |
| P-glycoprotein substrate | + | 0.6474 | 64.74% |
| CYP3A4 substrate | + | 0.6669 | 66.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8809 | 88.09% |
| CYP3A4 inhibition | - | 0.6139 | 61.39% |
| CYP2C9 inhibition | - | 0.7602 | 76.02% |
| CYP2C19 inhibition | - | 0.7003 | 70.03% |
| CYP2D6 inhibition | - | 0.8850 | 88.50% |
| CYP1A2 inhibition | - | 0.7588 | 75.88% |
| CYP2C8 inhibition | + | 0.6944 | 69.44% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4944 | 49.44% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9793 | 97.93% |
| Skin irritation | - | 0.7357 | 73.57% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8856 | 88.56% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5738 | 57.38% |
| skin sensitisation | - | 0.8131 | 81.31% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6298 | 62.98% |
| Acute Oral Toxicity (c) | III | 0.4841 | 48.41% |
| Estrogen receptor binding | + | 0.6257 | 62.57% |
| Androgen receptor binding | + | 0.6658 | 66.58% |
| Thyroid receptor binding | + | 0.5270 | 52.70% |
| Glucocorticoid receptor binding | + | 0.7690 | 76.90% |
| Aromatase binding | + | 0.6644 | 66.44% |
| PPAR gamma | + | 0.7208 | 72.08% |
| Honey bee toxicity | - | 0.7316 | 73.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9815 | 98.15% |
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 | 98.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.86% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.04% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.31% | 93.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.69% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.40% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.51% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.53% | 96.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.95% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.64% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.18% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.73% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.63% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.59% | 90.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.76% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.81% | 94.62% |
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 | 77909948 |
| LOTUS | LTS0163185 |
| wikiData | Q104196413 |