26-Hydroxy-10,17-dimethylspiro[2,5,11,14,19,28,32-heptaoxaoctacyclo[23.4.3.115,18.01,3.07,13.07,17.010,12.025,29]tritriaconta-21,23-diene-16,2'-oxirane]-4,20,27-trione
| Internal ID | 879d786c-790a-432f-97da-ac0384cc5b8a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | 26-hydroxy-10,17-dimethylspiro[2,5,11,14,19,28,32-heptaoxaoctacyclo[23.4.3.115,18.01,3.07,13.07,17.010,12.025,29]tritriaconta-21,23-diene-16,2'-oxirane]-4,20,27-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H32O12/c1-24-7-8-26-12-34-22(33)20-28(41-20)9-10-35-27(17(31)21(32)39-23(27)28)6-4-3-5-16(30)37-14-11-15(38-19(26)18(24)40-24)29(13-36-29)25(14,26)2/h3-6,14-15,17-20,23,31H,7-13H2,1-2H3 |
| InChI Key | LANVEQVSXWXQLN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H32O12 |
| Molecular Weight | 572.60 g/mol |
| Exact Mass | 572.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.03 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 26-Hydroxy-10,17-dimethylspiro[2,5,11,14,19,28,32-heptaoxaoctacyclo[23.4.3.115,18.01,3.07,13.07,17.010,12.025,29]tritriaconta-21,23-diene-16,2'-oxirane]-4,20,27-trione](https://plantaedb.com/storage/docs/compounds/2023/11/795bde10-8548-11ee-b89f-0d14ef8d02aa.jpg "2D Structure of 26-Hydroxy-10,17-dimethylspiro[2,5,11,14,19,28,32-heptaoxaoctacyclo[23.4.3.115,18.01,3.07,13.07,17.010,12.025,29]tritriaconta-21,23-diene-16,2'-oxirane]-4,20,27-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9067 | 90.67% |
| Caco-2 | - | 0.8183 | 81.83% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7929 | 79.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8438 | 84.38% |
| OATP1B3 inhibitior | + | 0.9527 | 95.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9687 | 96.87% |
| P-glycoprotein inhibitior | + | 0.7619 | 76.19% |
| P-glycoprotein substrate | + | 0.8212 | 82.12% |
| CYP3A4 substrate | + | 0.6975 | 69.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8758 | 87.58% |
| CYP3A4 inhibition | - | 0.8878 | 88.78% |
| CYP2C9 inhibition | - | 0.9129 | 91.29% |
| CYP2C19 inhibition | - | 0.8949 | 89.49% |
| CYP2D6 inhibition | - | 0.9471 | 94.71% |
| CYP1A2 inhibition | - | 0.8425 | 84.25% |
| CYP2C8 inhibition | + | 0.5483 | 54.83% |
| CYP inhibitory promiscuity | - | 0.9742 | 97.42% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5394 | 53.94% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9186 | 91.86% |
| Skin irritation | - | 0.6274 | 62.74% |
| Skin corrosion | - | 0.8905 | 89.05% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4385 | 43.85% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5708 | 57.08% |
| skin sensitisation | - | 0.8762 | 87.62% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.9131 | 91.31% |
| Acute Oral Toxicity (c) | I | 0.4781 | 47.81% |
| Estrogen receptor binding | + | 0.7878 | 78.78% |
| Androgen receptor binding | + | 0.7528 | 75.28% |
| Thyroid receptor binding | + | 0.5477 | 54.77% |
| Glucocorticoid receptor binding | + | 0.7472 | 74.72% |
| Aromatase binding | + | 0.7203 | 72.03% |
| PPAR gamma | + | 0.6649 | 66.49% |
| Honey bee toxicity | - | 0.6771 | 67.71% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9719 | 97.19% |
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 | 97.49% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.26% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.65% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.16% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.80% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.52% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.45% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.27% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.87% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.80% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.39% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.20% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.02% | 98.95% |
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 | 162851912 |
| LOTUS | LTS0208592 |
| wikiData | Q104170761 |