(1S,2R,4R,6R,7S,8R,10Z,11R,12R)-1,4,11-trihydroxy-12-[(2S)-1-hydroxybutan-2-yl]-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.02,7]dodecan-9-one
| Internal ID | 37e3df7a-0fb0-4492-be5e-12ea67bb3394 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2R,4R,6R,7S,8R,10Z,11R,12R)-1,4,11-trihydroxy-12-[(2S)-1-hydroxybutan-2-yl]-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.02,7]dodecan-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O6/c1-6-12(9-22)16-19(4)15-11(2)7-18(3,25)8-13(15)21(27,20(16,5)26)14(10-23)17(19)24/h10-13,15-16,22-23,25-27H,6-9H2,1-5H3/b14-10+/t11-,12-,13-,15+,16-,18-,19-,20-,21+/m1/s1 |
| InChI Key | JTFGPTHCAAUOQL-SLBDCTCUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H34O6 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4R,6R,7S,8R,10Z,11R,12R)-1,4,11-trihydroxy-12-[(2S)-1-hydroxybutan-2-yl]-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.02,7]dodecan-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/35611a00-7e90-11ee-ba2b-d96869a7f96e.jpg "2D Structure of (1S,2R,4R,6R,7S,8R,10Z,11R,12R)-1,4,11-trihydroxy-12-[(2S)-1-hydroxybutan-2-yl]-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.02,7]dodecan-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | + | 0.5953 | 59.53% |
| Blood Brain Barrier | + | 0.6755 | 67.55% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5994 | 59.94% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8637 | 86.37% |
| OATP1B3 inhibitior | + | 0.8841 | 88.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9067 | 90.67% |
| BSEP inhibitior | - | 0.5600 | 56.00% |
| P-glycoprotein inhibitior | - | 0.8627 | 86.27% |
| P-glycoprotein substrate | - | 0.5871 | 58.71% |
| CYP3A4 substrate | + | 0.6349 | 63.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8783 | 87.83% |
| CYP3A4 inhibition | - | 0.7490 | 74.90% |
| CYP2C9 inhibition | - | 0.8715 | 87.15% |
| CYP2C19 inhibition | - | 0.8539 | 85.39% |
| CYP2D6 inhibition | - | 0.9115 | 91.15% |
| CYP1A2 inhibition | - | 0.8342 | 83.42% |
| CYP2C8 inhibition | - | 0.7922 | 79.22% |
| CYP inhibitory promiscuity | - | 0.8682 | 86.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6907 | 69.07% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9622 | 96.22% |
| Skin irritation | - | 0.6120 | 61.20% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7331 | 73.31% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5326 | 53.26% |
| skin sensitisation | - | 0.8204 | 82.04% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5102 | 51.02% |
| Acute Oral Toxicity (c) | III | 0.6553 | 65.53% |
| Estrogen receptor binding | + | 0.7721 | 77.21% |
| Androgen receptor binding | + | 0.6477 | 64.77% |
| Thyroid receptor binding | + | 0.6648 | 66.48% |
| Glucocorticoid receptor binding | + | 0.6503 | 65.03% |
| Aromatase binding | + | 0.6978 | 69.78% |
| PPAR gamma | - | 0.7110 | 71.10% |
| Honey bee toxicity | - | 0.8178 | 81.78% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9620 | 96.20% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.71% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.25% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.94% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.37% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.63% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.57% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.09% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.29% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.88% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.10% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.81% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.27% | 89.34% |
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 | 162921827 |
| LOTUS | LTS0034511 |
| wikiData | Q105134746 |