(Z)-2-[2-[(1R,4aR,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxybut-2-enoic acid
| Internal ID | bc1052ce-0d48-49ab-91d2-5d918326cd04 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (Z)-2-[2-[(1R,4aR,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxybut-2-enoic acid |
| SMILES (Canonical) | CC12CCC(C(C1CCC(=C)C2CCC(=CCO)C(=O)O)(C)CO)O |
| SMILES (Isomeric) | C[C@@]12CC[C@H]([C@@]([C@@H]1CCC(=C)[C@H]2CC/C(=C/CO)/C(=O)O)(C)CO)O |
| InChI | InChI=1S/C20H32O5/c1-13-4-7-16-19(2,10-8-17(23)20(16,3)12-22)15(13)6-5-14(9-11-21)18(24)25/h9,15-17,21-23H,1,4-8,10-12H2,2-3H3,(H,24,25)/b14-9-/t15-,16-,17-,19+,20+/m1/s1 |
| InChI Key | SSCXIOHKJCIXKI-WKWKDWJHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O5 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (Z)-2-[2-[(1R,4aR,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxybut-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/acfcca00-86b8-11ee-b17a-d9229874dabf.jpg "2D Structure of (Z)-2-[2-[(1R,4aR,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxybut-2-enoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.40% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.52% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.64% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.10% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.69% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.46% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.57% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.04% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.69% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.36% | 97.50% |
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.
| Andrographis paniculata |
| PubChem | 163089791 |
| LOTUS | LTS0046045 |
| wikiData | Q105259601 |