(1R,3S,7R,16S,17R,20Z,23Z)-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-4,19-dione
| Internal ID | 88065596-c1d2-4547-a90b-ff1fc6ccc1f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | (1R,3S,7R,16S,17R,20Z,23Z)-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-4,19-dione |
| SMILES (Canonical) | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(=CCC=CC(=O)OC6C3(C7(CO7)C(C6)O2)C)C5O |
| SMILES (Isomeric) | CC1=CC2[C@@]3(CC1)COC(=O)[C@@H]4[C@@]5(O4)CCO/C(=C\C/C=C\C(=O)O[C@H]6[C@]3(C7(CO7)C(C6)O2)C)/C5O |
| InChI | InChI=1S/C27H32O9/c1-15-7-8-25-13-32-23(30)22-26(36-22)9-10-31-16(21(26)29)5-3-4-6-20(28)35-17-12-19(34-18(25)11-15)27(14-33-27)24(17,25)2/h4-6,11,17-19,21-22,29H,3,7-10,12-14H2,1-2H3/b6-4-,16-5-/t17-,18?,19?,21?,22-,24-,25-,26-,27?/m1/s1 |
| InChI Key | MYFXYOGWMOARGF-WAUMHQIXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O9 |
| Molecular Weight | 500.50 g/mol |
| Exact Mass | 500.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3S,7R,16S,17R,20Z,23Z)-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-4,19-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a3181e20-8638-11ee-8c4e-a54c904c6e01.jpg "2D Structure of (1R,3S,7R,16S,17R,20Z,23Z)-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-4,19-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9609 | 96.09% |
| Caco-2 | - | 0.6788 | 67.88% |
| Blood Brain Barrier | + | 0.6608 | 66.08% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8351 | 83.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8291 | 82.91% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5400 | 54.00% |
| BSEP inhibitior | + | 0.9790 | 97.90% |
| P-glycoprotein inhibitior | + | 0.7274 | 72.74% |
| P-glycoprotein substrate | + | 0.7597 | 75.97% |
| CYP3A4 substrate | + | 0.6972 | 69.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8722 | 87.22% |
| CYP3A4 inhibition | - | 0.9496 | 94.96% |
| CYP2C9 inhibition | - | 0.8663 | 86.63% |
| CYP2C19 inhibition | - | 0.9098 | 90.98% |
| CYP2D6 inhibition | - | 0.9295 | 92.95% |
| CYP1A2 inhibition | - | 0.8132 | 81.32% |
| CYP2C8 inhibition | + | 0.5269 | 52.69% |
| CYP inhibitory promiscuity | - | 0.9741 | 97.41% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5845 | 58.45% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9415 | 94.15% |
| Skin irritation | - | 0.6274 | 62.74% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5316 | 53.16% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5072 | 50.72% |
| skin sensitisation | - | 0.8517 | 85.17% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.8726 | 87.26% |
| Acute Oral Toxicity (c) | III | 0.3277 | 32.77% |
| Estrogen receptor binding | + | 0.8336 | 83.36% |
| Androgen receptor binding | + | 0.7486 | 74.86% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8358 | 83.58% |
| Aromatase binding | + | 0.7293 | 72.93% |
| PPAR gamma | + | 0.6604 | 66.04% |
| Honey bee toxicity | - | 0.6504 | 65.04% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9702 | 97.02% |
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 | 97.03% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.42% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.56% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.20% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.66% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.05% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.39% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.29% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.85% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.58% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.50% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.46% | 93.04% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.34% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.05% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.96% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.29% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.08% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.05% | 97.36% |
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 | 10458649 |
| LOTUS | LTS0011793 |
| wikiData | Q77561622 |