(1S,2Z,4R,8R,9R,11S,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-9-[(2S)-2-methylbutoxy]-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
| Internal ID | df4fd803-59e3-45ad-8b42-8ca1788a830f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,2Z,4R,8R,9R,11S,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-9-[(2S)-2-methylbutoxy]-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O7/c1-5-11(2)10-25-15-7-19(4)16(22)8-20(24,27-19)13(9-21)6-14-17(15)12(3)18(23)26-14/h6,11,14-17,21-22,24H,3,5,7-10H2,1-2,4H3/b13-6-/t11-,14+,15+,16-,17-,19-,20-/m0/s1 |
| InChI Key | SBKQBDOWPVWTFN-RKBWYHQBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O7 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1S,2Z,4R,8R,9R,11S,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-9-[(2S)-2-methylbutoxy]-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/8ceaeb70-864e-11ee-b927-b12899b2ee0f.jpg "2D Structure of (1S,2Z,4R,8R,9R,11S,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-9-[(2S)-2-methylbutoxy]-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9429 | 94.29% |
| Caco-2 | - | 0.5520 | 55.20% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5359 | 53.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8816 | 88.16% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6889 | 68.89% |
| P-glycoprotein inhibitior | - | 0.6720 | 67.20% |
| P-glycoprotein substrate | - | 0.5330 | 53.30% |
| CYP3A4 substrate | + | 0.6453 | 64.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.7070 | 70.70% |
| CYP2C9 inhibition | - | 0.8281 | 82.81% |
| CYP2C19 inhibition | - | 0.8303 | 83.03% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.8481 | 84.81% |
| CYP2C8 inhibition | - | 0.6992 | 69.92% |
| CYP inhibitory promiscuity | - | 0.8839 | 88.39% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5718 | 57.18% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.5776 | 57.76% |
| Skin corrosion | - | 0.9424 | 94.24% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5459 | 54.59% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8786 | 87.86% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4643 | 46.43% |
| Acute Oral Toxicity (c) | III | 0.4935 | 49.35% |
| Estrogen receptor binding | + | 0.8077 | 80.77% |
| Androgen receptor binding | + | 0.5629 | 56.29% |
| Thyroid receptor binding | + | 0.6933 | 69.33% |
| Glucocorticoid receptor binding | + | 0.8013 | 80.13% |
| Aromatase binding | + | 0.6072 | 60.72% |
| PPAR gamma | + | 0.6507 | 65.07% |
| Honey bee toxicity | - | 0.7079 | 70.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9682 | 96.82% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.82% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.37% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.16% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.03% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.80% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.00% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.15% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.09% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.23% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.56% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.76% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.70% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.55% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.18% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.14% | 97.14% |
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 | 162969607 |
| LOTUS | LTS0092311 |
| wikiData | Q105249504 |