12-Hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,19,21-triene-27,2'-oxirane]-11,23-dione
| Internal ID | 41a9b9b2-d3b4-4c5b-86dd-d4d2d8d2038a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | 12-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,19,21-triene-27,2'-oxirane]-11,23-dione |
| SMILES (Canonical) | CC1CC2OC(C(O2)C=CC=CC(=O)OC3CC4C5(C3(C6(CCC(=CC6O4)C)COC(=O)C1O)C)CO5)C |
| SMILES (Isomeric) | CC1CC2OC(C(O2)C=CC=CC(=O)OC3CC4C5(C3(C6(CCC(=CC6O4)C)COC(=O)C1O)C)CO5)C |
| InChI | InChI=1S/C29H38O9/c1-16-9-10-28-14-33-26(32)25(31)17(2)12-24-35-18(3)19(36-24)7-5-6-8-23(30)38-20-13-22(37-21(28)11-16)29(15-34-29)27(20,28)4/h5-8,11,17-22,24-25,31H,9-10,12-15H2,1-4H3 |
| InChI Key | IDKGOOSUZDQUOK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O9 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 12-Hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,19,21-triene-27,2'-oxirane]-11,23-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3f4d6440-878a-11ee-beb2-239ef012b56e.jpg "2D Structure of 12-Hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,19,21-triene-27,2'-oxirane]-11,23-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9550 | 95.50% |
| Caco-2 | - | 0.7278 | 72.78% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8158 | 81.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8464 | 84.64% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6124 | 61.24% |
| BSEP inhibitior | + | 0.8848 | 88.48% |
| P-glycoprotein inhibitior | + | 0.7452 | 74.52% |
| P-glycoprotein substrate | + | 0.7952 | 79.52% |
| CYP3A4 substrate | + | 0.6964 | 69.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8840 | 88.40% |
| CYP3A4 inhibition | - | 0.8707 | 87.07% |
| CYP2C9 inhibition | - | 0.8517 | 85.17% |
| CYP2C19 inhibition | - | 0.8791 | 87.91% |
| CYP2D6 inhibition | - | 0.9472 | 94.72% |
| CYP1A2 inhibition | - | 0.7950 | 79.50% |
| CYP2C8 inhibition | + | 0.4501 | 45.01% |
| CYP inhibitory promiscuity | - | 0.9687 | 96.87% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5273 | 52.73% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9373 | 93.73% |
| Skin irritation | - | 0.5640 | 56.40% |
| Skin corrosion | - | 0.9174 | 91.74% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7444 | 74.44% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6928 | 69.28% |
| skin sensitisation | - | 0.8693 | 86.93% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6410 | 64.10% |
| Acute Oral Toxicity (c) | I | 0.5409 | 54.09% |
| Estrogen receptor binding | + | 0.8164 | 81.64% |
| Androgen receptor binding | + | 0.7337 | 73.37% |
| Thyroid receptor binding | - | 0.4895 | 48.95% |
| Glucocorticoid receptor binding | + | 0.7701 | 77.01% |
| Aromatase binding | + | 0.6681 | 66.81% |
| PPAR gamma | + | 0.5971 | 59.71% |
| Honey bee toxicity | - | 0.6240 | 62.40% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9822 | 98.22% |
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 | 95.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.62% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.99% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.81% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.07% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.35% | 91.49% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.84% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.55% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.53% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.74% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.19% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.91% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.75% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.05% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.88% | 81.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.43% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.17% | 94.80% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.99% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.62% | 93.40% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.19% | 96.47% |
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 | 73237632 |
| LOTUS | LTS0013962 |
| wikiData | Q104168682 |