(1S,4R,6R,7R,12R,13S,16R,18R)-6,18-dihydroxy-8,8-dimethyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one
| Internal ID | 5cb559a2-258a-4d37-b84e-6b7880e0cd1d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,4R,6R,7R,12R,13S,16R,18R)-6,18-dihydroxy-8,8-dimethyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one |
| SMILES (Canonical) | CC1(CCCC23C1C(OC2OC(=O)C45C3CCC(C4)C(=C)C5O)O)C |
| SMILES (Isomeric) | CC1(CCC[C@@]23[C@@H]1[C@@H](O[C@@H]2OC(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)O)C |
| InChI | InChI=1S/C20H28O5/c1-10-11-5-6-12-19-8-4-7-18(2,3)13(19)15(22)24-17(19)25-16(23)20(12,9-11)14(10)21/h11-15,17,21-22H,1,4-9H2,2-3H3/t11-,12+,13-,14-,15-,17-,19-,20+/m1/s1 |
| InChI Key | CXNYLUJFZZXBEK-OXXYCVLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (1S,4R,6R,7R,12R,13S,16R,18R)-6,18-dihydroxy-8,8-dimethyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/385581c0-85a4-11ee-9336-a19831d0fd50.jpg "2D Structure of (1S,4R,6R,7R,12R,13S,16R,18R)-6,18-dihydroxy-8,8-dimethyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.19% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.60% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.04% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.16% | 83.57% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.19% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.27% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.48% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.17% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.60% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.46% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.15% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.65% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.99% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.80% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.29% | 95.50% |
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.
To see more specific details click the taxa you are interested in.
| Isodon phyllostachys |
| PubChem | 15624744 |
| LOTUS | LTS0022032 |
| wikiData | Q104971938 |