3,13,19,28-Tetramethylspiro[4,7,11,16,21,29,30-heptaoxaheptacyclo[25.2.1.117,20.03,5.09,15.09,19.010,12]hentriaconta-13,23,25-triene-18,2'-oxirane]-6,22-dione
| Internal ID | fbc2026e-0578-4ffe-a4d4-859972723e55 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | 3,13,19,28-tetramethylspiro[4,7,11,16,21,29,30-heptaoxaheptacyclo[25.2.1.117,20.03,5.09,15.09,19.010,12]hentriaconta-13,23,25-triene-18,2'-oxirane]-6,22-dione |
| SMILES (Canonical) | CC1C2C=CC=CC(=O)OC3CC4C5(C3(C6(COC(=O)C7C(O7)(CC(O1)O2)C)C(O4)C=C(C8C6O8)C)C)CO5 |
| SMILES (Isomeric) | CC1C2C=CC=CC(=O)OC3CC4C5(C3(C6(COC(=O)C7C(O7)(CC(O1)O2)C)C(O4)C=C(C8C6O8)C)C)CO5 |
| InChI | InChI=1S/C29H34O10/c1-14-9-18-28(23-22(14)38-23)12-32-25(31)24-26(3,39-24)11-21-34-15(2)16(35-21)7-5-6-8-20(30)37-17-10-19(36-18)29(13-33-29)27(17,28)4/h5-9,15-19,21-24H,10-13H2,1-4H3 |
| InChI Key | JIOIZCCNKQQRDN-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) | 118.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,13,19,28-Tetramethylspiro[4,7,11,16,21,29,30-heptaoxaheptacyclo[25.2.1.117,20.03,5.09,15.09,19.010,12]hentriaconta-13,23,25-triene-18,2'-oxirane]-6,22-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a3b02a90-861d-11ee-82e6-65c7591a8364.jpg "2D Structure of 3,13,19,28-Tetramethylspiro[4,7,11,16,21,29,30-heptaoxaheptacyclo[25.2.1.117,20.03,5.09,15.09,19.010,12]hentriaconta-13,23,25-triene-18,2'-oxirane]-6,22-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | - | 0.7285 | 72.85% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6904 | 69.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8715 | 87.15% |
| OATP1B3 inhibitior | + | 0.9656 | 96.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9133 | 91.33% |
| P-glycoprotein inhibitior | + | 0.7969 | 79.69% |
| P-glycoprotein substrate | + | 0.8321 | 83.21% |
| CYP3A4 substrate | + | 0.7021 | 70.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.8435 | 84.35% |
| CYP2C9 inhibition | - | 0.8889 | 88.89% |
| CYP2C19 inhibition | - | 0.8539 | 85.39% |
| CYP2D6 inhibition | - | 0.9345 | 93.45% |
| CYP1A2 inhibition | - | 0.8225 | 82.25% |
| CYP2C8 inhibition | + | 0.6054 | 60.54% |
| CYP inhibitory promiscuity | - | 0.9156 | 91.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5726 | 57.26% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9137 | 91.37% |
| Skin irritation | - | 0.6824 | 68.24% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8016 | 80.16% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5894 | 58.94% |
| skin sensitisation | - | 0.7670 | 76.70% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.8115 | 81.15% |
| Acute Oral Toxicity (c) | III | 0.3253 | 32.53% |
| Estrogen receptor binding | + | 0.8033 | 80.33% |
| Androgen receptor binding | + | 0.7503 | 75.03% |
| Thyroid receptor binding | + | 0.5568 | 55.68% |
| Glucocorticoid receptor binding | + | 0.7815 | 78.15% |
| Aromatase binding | + | 0.6676 | 66.76% |
| PPAR gamma | + | 0.6940 | 69.40% |
| Honey bee toxicity | - | 0.6612 | 66.12% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.35% | 89.63% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 97.04% | 92.51% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.77% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.72% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.63% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.49% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.79% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.16% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.64% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.22% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.84% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.58% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.10% | 97.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.78% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.76% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.63% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.91% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162889741 |
| LOTUS | LTS0051752 |
| wikiData | Q104169574 |