(1R,2S,5S,8R,9R,10R,13R,17S)-9-hydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-3,12-dione
| Internal ID | 27e1a7c2-6125-4201-9c78-8a5d9d384178 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1R,2S,5S,8R,9R,10R,13R,17S)-9-hydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-3,12-dione |
| SMILES (Canonical) | CC12CCCC3(C1C(C(C45C2C(=O)CC(C4)C(=C)C5)O)OC3=O)C |
| SMILES (Isomeric) | C[C@@]12CCC[C@@]3([C@H]1[C@H]([C@@H]([C@]45[C@H]2C(=O)C[C@H](C4)C(=C)C5)O)OC3=O)C |
| InChI | InChI=1S/C20H26O4/c1-10-8-20-9-11(10)7-12(21)14(20)18(2)5-4-6-19(3)15(18)13(16(20)22)24-17(19)23/h11,13-16,22H,1,4-9H2,2-3H3/t11-,13-,14+,15+,16+,18+,19-,20+/m1/s1 |
| InChI Key | VJAPVVBHRZXYFB-HFJILPITSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5S,8R,9R,10R,13R,17S)-9-hydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-3,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3b27bfe0-85a8-11ee-914e-5342fa3f998b.jpg "2D Structure of (1R,2S,5S,8R,9R,10R,13R,17S)-9-hydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-3,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.6425 | 64.25% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7695 | 76.95% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.8555 | 85.55% |
| OATP1B3 inhibitior | + | 0.8728 | 87.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5053 | 50.53% |
| BSEP inhibitior | - | 0.8351 | 83.51% |
| P-glycoprotein inhibitior | - | 0.7462 | 74.62% |
| P-glycoprotein substrate | - | 0.7344 | 73.44% |
| CYP3A4 substrate | + | 0.6389 | 63.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8364 | 83.64% |
| CYP3A4 inhibition | - | 0.6150 | 61.50% |
| CYP2C9 inhibition | - | 0.9096 | 90.96% |
| CYP2C19 inhibition | - | 0.8831 | 88.31% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.6035 | 60.35% |
| CYP2C8 inhibition | - | 0.8301 | 83.01% |
| CYP inhibitory promiscuity | - | 0.9556 | 95.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5900 | 59.00% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9171 | 91.71% |
| Skin irritation | + | 0.5256 | 52.56% |
| Skin corrosion | - | 0.8770 | 87.70% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6135 | 61.35% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7529 | 75.29% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5818 | 58.18% |
| Acute Oral Toxicity (c) | III | 0.4503 | 45.03% |
| Estrogen receptor binding | + | 0.6849 | 68.49% |
| Androgen receptor binding | + | 0.6531 | 65.31% |
| Thyroid receptor binding | + | 0.5515 | 55.15% |
| Glucocorticoid receptor binding | + | 0.7092 | 70.92% |
| Aromatase binding | + | 0.5557 | 55.57% |
| PPAR gamma | - | 0.6401 | 64.01% |
| Honey bee toxicity | - | 0.8313 | 83.13% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.33% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.18% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.88% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.33% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.80% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.26% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.62% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.74% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.58% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.32% | 96.77% |
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 | 162848015 |
| LOTUS | LTS0238344 |
| wikiData | Q105287127 |