27-Hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-2,4,14,22-tetraene-10,2'-oxirane]-6,21,26-trione
| Internal ID | 48ad2b96-8d82-43f9-9192-b1913ca44f43 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | 27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-2,4,14,22-tetraene-10,2'-oxirane]-6,21,26-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H32O10/c1-16-6-9-27-14-34-22(31)12-17-7-10-35-28(23(32)25(33)39-24(17)28)8-4-3-5-21(30)38-18-13-20(37-19(27)11-16)29(15-36-29)26(18,27)2/h3-5,8,11-12,18-20,23-24,32H,6-7,9-10,13-15H2,1-2H3 |
| InChI Key | UJNFLVHOSYQQNF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H32O10 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 27-Hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-2,4,14,22-tetraene-10,2'-oxirane]-6,21,26-trione](https://plantaedb.com/storage/docs/compounds/2023/11/60ed6420-80ce-11ee-b483-5bb602119cbf.jpg "2D Structure of 27-Hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-2,4,14,22-tetraene-10,2'-oxirane]-6,21,26-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9525 | 95.25% |
| Caco-2 | - | 0.7915 | 79.15% |
| Blood Brain Barrier | + | 0.7589 | 75.89% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8454 | 84.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8435 | 84.35% |
| OATP1B3 inhibitior | + | 0.9778 | 97.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5771 | 57.71% |
| BSEP inhibitior | + | 0.9804 | 98.04% |
| P-glycoprotein inhibitior | + | 0.8092 | 80.92% |
| P-glycoprotein substrate | + | 0.8140 | 81.40% |
| CYP3A4 substrate | + | 0.7032 | 70.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8758 | 87.58% |
| CYP3A4 inhibition | - | 0.9031 | 90.31% |
| CYP2C9 inhibition | - | 0.9075 | 90.75% |
| CYP2C19 inhibition | - | 0.9284 | 92.84% |
| CYP2D6 inhibition | - | 0.9336 | 93.36% |
| CYP1A2 inhibition | - | 0.7685 | 76.85% |
| CYP2C8 inhibition | + | 0.5314 | 53.14% |
| CYP inhibitory promiscuity | - | 0.9644 | 96.44% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4523 | 45.23% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9293 | 92.93% |
| Skin irritation | - | 0.5539 | 55.39% |
| Skin corrosion | - | 0.9052 | 90.52% |
| Ames mutagenesis | - | 0.5008 | 50.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6680 | 66.80% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5502 | 55.02% |
| skin sensitisation | - | 0.8631 | 86.31% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.8054 | 80.54% |
| Acute Oral Toxicity (c) | I | 0.4380 | 43.80% |
| Estrogen receptor binding | + | 0.8091 | 80.91% |
| Androgen receptor binding | + | 0.7533 | 75.33% |
| Thyroid receptor binding | + | 0.5288 | 52.88% |
| Glucocorticoid receptor binding | + | 0.8014 | 80.14% |
| Aromatase binding | + | 0.6568 | 65.68% |
| PPAR gamma | + | 0.6328 | 63.28% |
| Honey bee toxicity | - | 0.6259 | 62.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 | 97.93% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.18% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.25% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.78% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.28% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.36% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.64% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.61% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.44% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.95% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.51% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.44% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.41% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.82% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.56% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.28% | 94.80% |
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 | 73237631 |
| LOTUS | LTS0209827 |
| wikiData | Q104198280 |