14'-Dehydrovertisporin
| Internal ID | d1ff05b6-f612-4cbe-bf6c-8c55279c0300 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | (1R,4Z,8R,9R,10R,11R,13R,18R,22Z,24R,27R)-27-hydroxy-15-(hydroxymethyl)-9-methylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione |
| SMILES (Canonical) | CC12C3CC(C14CO4)OC5C2(CCC(=C5)CO)COC(=O)C=C6CCOC7(C6OC(=O)C7O)CCC=CC(=O)O3 |
| SMILES (Isomeric) | C[C@@]12[C@H]3C[C@H]([C@]14CO4)O[C@H]5[C@@]2(CCC(=C5)CO)COC(=O)/C=C\6/CCO[C@]7([C@@H]6OC(=O)[C@@H]7O)CC/C=C\C(=O)O3 |
| InChI | InChI=1S/C29H34O11/c1-26-18-12-20(29(26)15-37-29)38-19-10-16(13-30)5-8-27(19,26)14-35-22(32)11-17-6-9-36-28(7-3-2-4-21(31)39-18)23(33)25(34)40-24(17)28/h2,4,10-11,18-20,23-24,30,33H,3,5-9,12-15H2,1H3/b4-2-,17-11-/t18-,19-,20-,23+,24-,26+,27-,28-,29-/m1/s1 |
| InChI Key | WZFQVHLHDOHYPH-LNIVZOOLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O11 |
| Molecular Weight | 558.60 g/mol |
| Exact Mass | 558.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.81 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9256 | 92.56% |
| Caco-2 | - | 0.8268 | 82.68% |
| Blood Brain Barrier | + | 0.5589 | 55.89% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8651 | 86.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8422 | 84.22% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7092 | 70.92% |
| BSEP inhibitior | + | 0.9733 | 97.33% |
| P-glycoprotein inhibitior | + | 0.7293 | 72.93% |
| P-glycoprotein substrate | + | 0.7995 | 79.95% |
| CYP3A4 substrate | + | 0.6977 | 69.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8791 | 87.91% |
| CYP3A4 inhibition | - | 0.9319 | 93.19% |
| CYP2C9 inhibition | - | 0.8733 | 87.33% |
| CYP2C19 inhibition | - | 0.8886 | 88.86% |
| CYP2D6 inhibition | - | 0.9348 | 93.48% |
| CYP1A2 inhibition | - | 0.8352 | 83.52% |
| CYP2C8 inhibition | + | 0.5671 | 56.71% |
| CYP inhibitory promiscuity | - | 0.9383 | 93.83% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4549 | 45.49% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9286 | 92.86% |
| Skin irritation | - | 0.6062 | 60.62% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.5091 | 50.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3782 | 37.82% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8706 | 87.06% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7500 | 75.00% |
| Acute Oral Toxicity (c) | III | 0.3854 | 38.54% |
| Estrogen receptor binding | + | 0.7945 | 79.45% |
| Androgen receptor binding | + | 0.7522 | 75.22% |
| Thyroid receptor binding | - | 0.5636 | 56.36% |
| Glucocorticoid receptor binding | + | 0.7057 | 70.57% |
| Aromatase binding | + | 0.6757 | 67.57% |
| PPAR gamma | + | 0.6033 | 60.33% |
| Honey bee toxicity | - | 0.7256 | 72.56% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9430 | 94.30% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.92% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.41% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.97% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.82% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.39% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.00% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.55% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.86% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.31% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.55% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.02% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.65% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.27% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.84% | 86.33% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.66% | 99.43% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.89% | 97.28% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.56% | 97.50% |
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 | 145720994 |
| LOTUS | LTS0046423 |
| wikiData | Q105323104 |