Deoxaphomin C
| Internal ID | 383a2079-89d7-44ac-9203-cb3aef98bc03 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1S,3E,5R,9R,11E,13S,16S,17R,18S)-18-benzyl-5-hydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,14-triene-2,20-dione |
| SMILES (Canonical) | CC1CCCC(C=CC(=O)C23C(C=CC1)C=C(C(C2C(NC3=O)CC4=CC=CC=C4)C)C)O |
| SMILES (Isomeric) | C[C@@H]1CCC[C@H](/C=C/C(=O)[C@]23[C@@H](/C=C/C1)C=C([C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)C)O |
| InChI | InChI=1S/C29H37NO3/c1-19-9-7-13-23-17-20(2)21(3)27-25(18-22-11-5-4-6-12-22)30-28(33)29(23,27)26(32)16-15-24(31)14-8-10-19/h4-7,11-13,15-17,19,21,23-25,27,31H,8-10,14,18H2,1-3H3,(H,30,33)/b13-7+,16-15+/t19-,21+,23-,24+,25-,27-,29+/m0/s1 |
| InChI Key | QSSICOOAJDSOCS-YKNYXAGUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H37NO3 |
| Molecular Weight | 447.60 g/mol |
| Exact Mass | 447.27734404 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL2018717 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6893 | 68.93% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6168 | 61.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8478 | 84.78% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9561 | 95.61% |
| P-glycoprotein inhibitior | + | 0.5893 | 58.93% |
| P-glycoprotein substrate | + | 0.6340 | 63.40% |
| CYP3A4 substrate | + | 0.6730 | 67.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| CYP3A4 inhibition | - | 0.5239 | 52.39% |
| CYP2C9 inhibition | - | 0.7171 | 71.71% |
| CYP2C19 inhibition | - | 0.6182 | 61.82% |
| CYP2D6 inhibition | - | 0.8976 | 89.76% |
| CYP1A2 inhibition | - | 0.7017 | 70.17% |
| CYP2C8 inhibition | + | 0.5531 | 55.31% |
| CYP inhibitory promiscuity | + | 0.5556 | 55.56% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4881 | 48.81% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9828 | 98.28% |
| Skin irritation | - | 0.7161 | 71.61% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6897 | 68.97% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6418 | 64.18% |
| skin sensitisation | - | 0.8621 | 86.21% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6029 | 60.29% |
| Acute Oral Toxicity (c) | III | 0.4118 | 41.18% |
| Estrogen receptor binding | + | 0.7725 | 77.25% |
| Androgen receptor binding | + | 0.6428 | 64.28% |
| Thyroid receptor binding | + | 0.5610 | 56.10% |
| Glucocorticoid receptor binding | + | 0.8055 | 80.55% |
| Aromatase binding | + | 0.7353 | 73.53% |
| PPAR gamma | + | 0.7546 | 75.46% |
| Honey bee toxicity | - | 0.7890 | 78.90% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9702 | 97.02% |
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 | 99.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.31% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.39% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.00% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.69% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.46% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.30% | 97.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.64% | 96.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.16% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.65% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.33% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.79% | 93.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.25% | 95.48% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.73% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.34% | 90.17% |
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 | 60150679 |
| LOTUS | LTS0094770 |
| wikiData | Q105227316 |