26,27-Dihydroxy-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-dione
| Internal ID | f9e1ccad-f585-48c1-a4ce-c74e14ca6e67 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | 26,27-dihydroxy-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-dione |
| SMILES (Canonical) | CC1=CC2C3(CC1)COC(=O)C=C4CCOC5(C4OC(C5O)O)C=CC=CC(=O)OC6C3(C7(CO7)C(C6)O2)C |
| SMILES (Isomeric) | CC1=CC2C3(CC1)COC(=O)C=C4CCOC5(C4OC(C5O)O)C=CC=CC(=O)OC6C3(C7(CO7)C(C6)O2)C |
| InChI | InChI=1S/C29H34O10/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/h3-5,8,11-12,18-20,23-25,32-33H,6-7,9-10,13-15H2,1-2H3 |
| InChI Key | BBRXIMOXXQYCCP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O10 |
| Molecular Weight | 542.60 g/mol |
| Exact Mass | 542.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.40 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 26,27-Dihydroxy-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-dione](https://plantaedb.com/storage/docs/compounds/2023/11/01f85bb0-8544-11ee-b4bd-f75302df12a1.jpg "2D Structure of 26,27-Dihydroxy-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-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8887 | 88.87% |
| Caco-2 | - | 0.8051 | 80.51% |
| Blood Brain Barrier | - | 0.5411 | 54.11% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8476 | 84.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8405 | 84.05% |
| OATP1B3 inhibitior | + | 0.9796 | 97.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.9387 | 93.87% |
| P-glycoprotein inhibitior | + | 0.7555 | 75.55% |
| P-glycoprotein substrate | + | 0.7788 | 77.88% |
| CYP3A4 substrate | + | 0.7053 | 70.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8734 | 87.34% |
| CYP3A4 inhibition | - | 0.9107 | 91.07% |
| CYP2C9 inhibition | - | 0.8842 | 88.42% |
| CYP2C19 inhibition | - | 0.9038 | 90.38% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.7498 | 74.98% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9695 | 96.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4325 | 43.25% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | - | 0.5541 | 55.41% |
| Skin corrosion | - | 0.9104 | 91.04% |
| Ames mutagenesis | - | 0.5308 | 53.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3719 | 37.19% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5452 | 54.52% |
| skin sensitisation | - | 0.8621 | 86.21% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7074 | 70.74% |
| Acute Oral Toxicity (c) | I | 0.4343 | 43.43% |
| Estrogen receptor binding | + | 0.8036 | 80.36% |
| Androgen receptor binding | + | 0.7439 | 74.39% |
| Thyroid receptor binding | - | 0.5232 | 52.32% |
| Glucocorticoid receptor binding | + | 0.7749 | 77.49% |
| Aromatase binding | + | 0.6463 | 64.63% |
| PPAR gamma | + | 0.5866 | 58.66% |
| Honey bee toxicity | - | 0.6633 | 66.33% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9850 | 98.50% |
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 | 98.23% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.99% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.03% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.70% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.68% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.47% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.34% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.02% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.21% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.52% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.51% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.50% | 90.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.50% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.47% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.08% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.92% | 93.04% |
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 | 190454 |
| LOTUS | LTS0230759 |
| wikiData | Q103816632 |