NCGC00380801-01_C20H28O4_7,19-Dihydroxy-6,18-epoxykaur-16-en-18-one
| Internal ID | 25379c61-9d48-460c-a4c3-c244f7bf0ef5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,2S,5R,8R,9R,10R,13R,17S)-9-hydroxy-13-(hydroxymethyl)-1-methyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one |
| SMILES (Canonical) | CC12CCCC3(C1C(C(C45C2CCC(C4)C(=C)C5)O)OC3=O)CO |
| SMILES (Isomeric) | C[C@@]12CCC[C@@]3([C@H]1[C@H]([C@@H]([C@]45[C@H]2CC[C@H](C4)C(=C)C5)O)OC3=O)CO |
| InChI | InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-13(20)18(2)6-3-7-19(10-21)15(18)14(16(20)22)24-17(19)23/h12-16,21-22H,1,3-10H2,2H3/t12-,13+,14-,15+,16+,18+,19+,20+/m1/s1 |
| InChI Key | RDUNXXWNAKBVER-AJHBJYRYSA-N |
| Popularity | 3 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 | 3.00 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| orb1992372 |
| CHEBI:182585 |
| DTXSID001312268 |
| AKOS040734366 |
| NCGC00380801-01 |
| (1S,2S,5R,8R,9R,10R,13R,17S)-9-hydroxy-13-(hydroxymethyl)-1-methyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one |
| 7beta,19-Dihydroxy-5beta,6alpha,8alpha,9beta,10alpha,13alpha-6,18-epoxykaur-16-en-18-one |
| NCGC00380801-01_C20H28O4_7,19-Dihydroxy-6,18-epoxykaur-16-en-18-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9764 | 97.64% |
| Caco-2 | - | 0.5623 | 56.23% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6959 | 69.59% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8733 | 87.33% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6239 | 62.39% |
| BSEP inhibitior | - | 0.8703 | 87.03% |
| P-glycoprotein inhibitior | - | 0.8364 | 83.64% |
| P-glycoprotein substrate | - | 0.7072 | 70.72% |
| CYP3A4 substrate | + | 0.6344 | 63.44% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8004 | 80.04% |
| CYP3A4 inhibition | - | 0.7673 | 76.73% |
| CYP2C9 inhibition | - | 0.7585 | 75.85% |
| CYP2C19 inhibition | - | 0.7760 | 77.60% |
| CYP2D6 inhibition | - | 0.9137 | 91.37% |
| CYP1A2 inhibition | - | 0.6880 | 68.80% |
| CYP2C8 inhibition | - | 0.7226 | 72.26% |
| CYP inhibitory promiscuity | - | 0.7611 | 76.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5702 | 57.02% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9327 | 93.27% |
| Skin irritation | - | 0.5181 | 51.81% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5601 | 56.01% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5101 | 51.01% |
| skin sensitisation | - | 0.8616 | 86.16% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5591 | 55.91% |
| Acute Oral Toxicity (c) | III | 0.5117 | 51.17% |
| Estrogen receptor binding | + | 0.7172 | 71.72% |
| Androgen receptor binding | + | 0.6311 | 63.11% |
| Thyroid receptor binding | + | 0.5678 | 56.78% |
| Glucocorticoid receptor binding | + | 0.7894 | 78.94% |
| Aromatase binding | + | 0.6281 | 62.81% |
| PPAR gamma | - | 0.5099 | 50.99% |
| Honey bee toxicity | - | 0.8679 | 86.79% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 98.13% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.63% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.29% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.96% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.94% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.75% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.86% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.79% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.59% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.62% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.49% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.38% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.11% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.76% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.23% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.81% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.75% | 92.88% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.02% | 95.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14635441 |
| LOTUS | LTS0149203 |
| wikiData | Q105234478 |