Phomopsichalasin D
| Internal ID | b473f85f-ec9e-4d73-becf-dae7be86b078 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | (1S,2R,3E,5R,7S,9E,11S,14S,15R,16S)-2-acetyloxy-16-benzyl-5-hydroxy-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-13-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H37NO6/c1-18-9-8-12-22-16-23(27(33)34)19(2)26-24(15-21-10-6-5-7-11-21)31-28(35)30(22,26)25(37-20(3)32)13-14-29(4,36)17-18/h5-8,10-14,16,18-19,22,24-26,36H,9,15,17H2,1-4H3,(H,31,35)(H,33,34)/b12-8+,14-13+/t18-,19+,22-,24-,25+,26-,29-,30+/m0/s1 |
| InChI Key | XOAQRSFHWAISAM-PIMSDUFMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H37NO6 |
| Molecular Weight | 507.60 g/mol |
| Exact Mass | 507.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL5192290 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | - | 0.7593 | 75.93% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.6773 | 67.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8478 | 84.78% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9699 | 96.99% |
| P-glycoprotein inhibitior | - | 0.6991 | 69.91% |
| P-glycoprotein substrate | + | 0.6178 | 61.78% |
| CYP3A4 substrate | + | 0.6802 | 68.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9008 | 90.08% |
| CYP3A4 inhibition | - | 0.8451 | 84.51% |
| CYP2C9 inhibition | - | 0.7120 | 71.20% |
| CYP2C19 inhibition | - | 0.7183 | 71.83% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | - | 0.8927 | 89.27% |
| CYP2C8 inhibition | + | 0.5494 | 54.94% |
| CYP inhibitory promiscuity | + | 0.6955 | 69.55% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Danger | 0.4584 | 45.84% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9634 | 96.34% |
| Skin irritation | - | 0.7647 | 76.47% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3926 | 39.26% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5221 | 52.21% |
| skin sensitisation | - | 0.8571 | 85.71% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6557 | 65.57% |
| Acute Oral Toxicity (c) | I | 0.3829 | 38.29% |
| Estrogen receptor binding | + | 0.7037 | 70.37% |
| Androgen receptor binding | + | 0.6455 | 64.55% |
| Thyroid receptor binding | + | 0.5792 | 57.92% |
| Glucocorticoid receptor binding | + | 0.7620 | 76.20% |
| Aromatase binding | + | 0.5636 | 56.36% |
| PPAR gamma | + | 0.7447 | 74.47% |
| Honey bee toxicity | - | 0.6909 | 69.09% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9245 | 92.45% |
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 | 98.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.41% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.15% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.67% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.81% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.52% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.10% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.38% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.66% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.53% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.60% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.85% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.40% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.33% | 95.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.89% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.93% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.49% | 93.03% |
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 | 139587644 |
| LOTUS | LTS0256135 |
| wikiData | Q77571047 |