(Z)-2-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol
| Internal ID | 2199bcb9-31d0-46b8-bcab-8a77c93ddcb2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (Z)-2-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(=C)C2CCC(=CCO)CO)C)CO |
| SMILES (Isomeric) | C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CC/C(=C/CO)/CO)C)CO |
| InChI | InChI=1S/C20H34O3/c1-15-5-8-18-19(2,14-23)10-4-11-20(18,3)17(15)7-6-16(13-22)9-12-21/h9,17-18,21-23H,1,4-8,10-14H2,2-3H3/b16-9-/t17-,18-,19+,20+/m1/s1 |
| InChI Key | FUHGIRXMYOFRFO-MBLHVHFBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (Z)-2-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/07/e5fcbf60-24eb-11ee-8f6e-7172f2a5e2d3.jpg "2D Structure of (Z)-2-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.15% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.68% | 97.25% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 91.19% | 99.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.52% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.53% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.83% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.54% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.06% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.23% | 95.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.16% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.72% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.52% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.46% | 97.93% |
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.
| Andrographis paniculata |
| PubChem | 44577208 |
| NPASS | NPC69649 |
| ChEMBL | CHEMBL468763 |
| LOTUS | LTS0063494 |
| wikiData | Q105001705 |