(3S,3aS,6E,11aS)-3,6-dimethyl-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
| Internal ID | d2fe0295-04f1-48ea-8c64-fe06f76ee334 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | (3S,3aS,6E,11aS)-3,6-dimethyl-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O8/c1-11-4-3-5-13(8-15-14(7-6-11)12(2)20(26)28-15)10-27-21-19(25)18(24)17(23)16(9-22)29-21/h4,8,12,14-19,21-25H,3,5-7,9-10H2,1-2H3/b11-4+,13-8?/t12-,14-,15+,16+,17+,18-,19+,21+/m0/s1 |
| InChI Key | AXHWCLOONAGWJC-HLPALLJUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O8 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,3aS,6E,11aS)-3,6-dimethyl-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/1470b940-86eb-11ee-88cb-d5ee60864eb4.jpg "2D Structure of (3S,3aS,6E,11aS)-3,6-dimethyl-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6852 | 68.52% |
| Caco-2 | - | 0.7589 | 75.89% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8287 | 82.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8890 | 88.90% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5724 | 57.24% |
| P-glycoprotein inhibitior | - | 0.7587 | 75.87% |
| P-glycoprotein substrate | - | 0.7834 | 78.34% |
| CYP3A4 substrate | + | 0.6349 | 63.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | - | 0.9202 | 92.02% |
| CYP2C9 inhibition | - | 0.9224 | 92.24% |
| CYP2C19 inhibition | - | 0.8886 | 88.86% |
| CYP2D6 inhibition | - | 0.9013 | 90.13% |
| CYP1A2 inhibition | - | 0.7641 | 76.41% |
| CYP2C8 inhibition | - | 0.6769 | 67.69% |
| CYP inhibitory promiscuity | - | 0.8944 | 89.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6976 | 69.76% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9809 | 98.09% |
| Skin irritation | - | 0.7007 | 70.07% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.6532 | 65.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6921 | 69.21% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9053 | 90.53% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5590 | 55.90% |
| Acute Oral Toxicity (c) | III | 0.4542 | 45.42% |
| Estrogen receptor binding | - | 0.5938 | 59.38% |
| Androgen receptor binding | + | 0.5211 | 52.11% |
| Thyroid receptor binding | - | 0.6101 | 61.01% |
| Glucocorticoid receptor binding | - | 0.5603 | 56.03% |
| Aromatase binding | - | 0.4942 | 49.42% |
| PPAR gamma | - | 0.5339 | 53.39% |
| Honey bee toxicity | - | 0.7948 | 79.48% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9247 | 92.47% |
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 | 96.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.37% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.53% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.79% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.43% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.58% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.23% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.32% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.00% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.99% | 96.47% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.32% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.23% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.75% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.40% | 86.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.13% | 93.67% |
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 | 162889788 |
| LOTUS | LTS0255372 |
| wikiData | Q104920558 |