(1S,2R,5R,8R,9R,10R,13R,16R,17S)-9,16-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
| Internal ID | 41db005c-24f3-4056-a321-f90e015ca931 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,2R,5R,8R,9R,10R,13R,16R,17S)-9,16-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-10-8-20-9-11(10)4-5-12(20)19(3)13(21)6-7-18(2)15(19)14(16(20)22)24-17(18)23/h11-16,21-22H,1,4-9H2,2-3H3/t11-,12+,13-,14-,15-,16+,18-,19-,20+/m1/s1 |
| InChI Key | KKNCULVZVJJLMP-OQWPZIHVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5R,8R,9R,10R,13R,16R,17S)-9,16-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/4ebfaab0-8740-11ee-8cb9-63fa2abc9ccd.jpg "2D Structure of (1S,2R,5R,8R,9R,10R,13R,16R,17S)-9,16-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.5252 | 52.52% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7152 | 71.52% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9193 | 91.93% |
| OATP1B3 inhibitior | + | 0.9131 | 91.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5920 | 59.20% |
| BSEP inhibitior | - | 0.9008 | 90.08% |
| P-glycoprotein inhibitior | - | 0.8231 | 82.31% |
| P-glycoprotein substrate | - | 0.7417 | 74.17% |
| CYP3A4 substrate | + | 0.6398 | 63.98% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.7897 | 78.97% |
| CYP3A4 inhibition | - | 0.5923 | 59.23% |
| CYP2C9 inhibition | - | 0.8841 | 88.41% |
| CYP2C19 inhibition | - | 0.7946 | 79.46% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | - | 0.6559 | 65.59% |
| CYP2C8 inhibition | - | 0.8026 | 80.26% |
| CYP inhibitory promiscuity | - | 0.9145 | 91.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5407 | 54.07% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9334 | 93.34% |
| Skin irritation | + | 0.5907 | 59.07% |
| Skin corrosion | - | 0.9079 | 90.79% |
| Ames mutagenesis | - | 0.6964 | 69.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7256 | 72.56% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.7733 | 77.33% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6326 | 63.26% |
| Acute Oral Toxicity (c) | IV | 0.4320 | 43.20% |
| Estrogen receptor binding | + | 0.7188 | 71.88% |
| Androgen receptor binding | + | 0.6087 | 60.87% |
| Thyroid receptor binding | + | 0.5787 | 57.87% |
| Glucocorticoid receptor binding | + | 0.8368 | 83.68% |
| Aromatase binding | + | 0.6420 | 64.20% |
| PPAR gamma | - | 0.5933 | 59.33% |
| Honey bee toxicity | - | 0.8609 | 86.09% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 94.33% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.05% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.12% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.20% | 91.11% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.62% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.60% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.01% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.39% | 95.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.21% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.20% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.74% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.43% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.01% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.40% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.04% | 93.04% |
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 | 162925159 |
| LOTUS | LTS0170662 |
| wikiData | Q105142263 |