(1S,2S,5R,7S,8S,9R,10R,13R,17S)-7,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
| Internal ID | 3e79d626-536a-4093-97ea-b17122e282ec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,2S,5R,7S,8S,9R,10R,13R,17S)-7,9-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/c1-10-11-5-6-12-18(2)7-4-8-19(3)14(18)13(24-17(19)23)16(22)20(12,9-11)15(10)21/h11-16,21-22H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,16+,18+,19-,20+/m1/s1 |
| InChI Key | PWCNMDCZKHGAQG-DKDWBBOZSA-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 | 2.60 |
| 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,2S,5R,7S,8S,9R,10R,13R,17S)-7,9-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/e2988900-859f-11ee-8cd4-877ca683439f.jpg "2D Structure of (1S,2S,5R,7S,8S,9R,10R,13R,17S)-7,9-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 | + | 0.9659 | 96.59% |
| Caco-2 | - | 0.5319 | 53.19% |
| Blood Brain Barrier | - | 0.5223 | 52.23% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6169 | 61.69% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.8941 | 89.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | - | 0.8292 | 82.92% |
| P-glycoprotein inhibitior | - | 0.8315 | 83.15% |
| P-glycoprotein substrate | - | 0.7909 | 79.09% |
| CYP3A4 substrate | + | 0.6160 | 61.60% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.7897 | 78.97% |
| CYP3A4 inhibition | - | 0.7308 | 73.08% |
| CYP2C9 inhibition | - | 0.7845 | 78.45% |
| CYP2C19 inhibition | - | 0.7663 | 76.63% |
| CYP2D6 inhibition | - | 0.9126 | 91.26% |
| CYP1A2 inhibition | + | 0.5086 | 50.86% |
| CYP2C8 inhibition | - | 0.7811 | 78.11% |
| CYP inhibitory promiscuity | - | 0.7782 | 77.82% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5604 | 56.04% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9562 | 95.62% |
| Skin irritation | + | 0.5081 | 50.81% |
| Skin corrosion | - | 0.9064 | 90.64% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6798 | 67.98% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5323 | 53.23% |
| skin sensitisation | - | 0.7624 | 76.24% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5817 | 58.17% |
| Acute Oral Toxicity (c) | III | 0.3372 | 33.72% |
| Estrogen receptor binding | + | 0.7112 | 71.12% |
| Androgen receptor binding | + | 0.6117 | 61.17% |
| Thyroid receptor binding | + | 0.6249 | 62.49% |
| Glucocorticoid receptor binding | + | 0.7983 | 79.83% |
| Aromatase binding | + | 0.6304 | 63.04% |
| PPAR gamma | - | 0.4914 | 49.14% |
| Honey bee toxicity | - | 0.8487 | 84.87% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 92.22% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.22% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.71% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.32% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.20% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.25% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.99% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.73% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.64% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.41% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.82% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.31% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.57% | 96.61% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 80.70% | 90.48% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.09% | 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 | 14109553 |
| LOTUS | LTS0149646 |
| wikiData | Q105215746 |