Diaporthichalasin C
| Internal ID | 6b3b7fb8-e7fb-4958-b992-48d3f099bb02 |
| Taxonomy | Alkaloids and derivatives > Cytochalasans |
| IUPAC Name | (1R,2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-2,12-dihydroxy-7-(hydroxymethyl)-5,14-dimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one |
| SMILES (Canonical) | CC1CC(CC=CC2C(C(=C)C(C3C2(C(C=C1)O)C(=O)NC3CC4=CC=CC=C4)C)O)CO |
| SMILES (Isomeric) | C[C@H]\1C[C@H](C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C1)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)O)CO |
| InChI | InChI=1S/C28H37NO4/c1-17-12-13-24(31)28-22(11-7-10-21(14-17)16-30)26(32)19(3)18(2)25(28)23(29-27(28)33)15-20-8-5-4-6-9-20/h4-9,11-13,17-18,21-26,30-32H,3,10,14-16H2,1-2H3,(H,29,33)/b11-7+,13-12+/t17-,18-,21+,22+,23+,24-,25+,26-,28-/m1/s1 |
| InChI Key | LEEMZEPUCVSMLK-VYUOJDJFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H37NO4 |
| Molecular Weight | 451.60 g/mol |
| Exact Mass | 451.27225866 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.8127 | 81.27% |
| Blood Brain Barrier | + | 0.6605 | 66.05% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4006 | 40.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8244 | 82.44% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8795 | 87.95% |
| P-glycoprotein inhibitior | - | 0.7318 | 73.18% |
| P-glycoprotein substrate | + | 0.6006 | 60.06% |
| CYP3A4 substrate | + | 0.6734 | 67.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7981 | 79.81% |
| CYP3A4 inhibition | - | 0.9233 | 92.33% |
| CYP2C9 inhibition | - | 0.7099 | 70.99% |
| CYP2C19 inhibition | - | 0.7495 | 74.95% |
| CYP2D6 inhibition | - | 0.8632 | 86.32% |
| CYP1A2 inhibition | - | 0.6874 | 68.74% |
| CYP2C8 inhibition | + | 0.5368 | 53.68% |
| CYP inhibitory promiscuity | + | 0.6329 | 63.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5707 | 57.07% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9730 | 97.30% |
| Skin irritation | - | 0.7707 | 77.07% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6020 | 60.20% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5490 | 54.90% |
| skin sensitisation | - | 0.8147 | 81.47% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5719 | 57.19% |
| Acute Oral Toxicity (c) | III | 0.5204 | 52.04% |
| Estrogen receptor binding | + | 0.7515 | 75.15% |
| Androgen receptor binding | + | 0.5894 | 58.94% |
| Thyroid receptor binding | + | 0.5701 | 57.01% |
| Glucocorticoid receptor binding | + | 0.7167 | 71.67% |
| Aromatase binding | + | 0.6897 | 68.97% |
| PPAR gamma | + | 0.7314 | 73.14% |
| Honey bee toxicity | - | 0.7259 | 72.59% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8561 | 85.61% |
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 | 98.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.87% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.14% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.77% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.45% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.65% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.27% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.77% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.41% | 94.45% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 81.85% | 97.63% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.43% | 95.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683414 |
| LOTUS | LTS0186669 |
| wikiData | Q105150522 |