(1S,4aS,5R)-5-[(Z)-3-[(2S)-2-[[(5R,8R,8aS)-8-carboxy-5,8a-dimethyl-2-methylidene-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]methyl]-3-methylcyclohex-3-en-1-yl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
| Internal ID | 67dd1226-f975-4727-aae8-135d87914145 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,4aS,5R)-5-[(Z)-3-[(2S)-2-[[(5R,8R,8aS)-8-carboxy-5,8a-dimethyl-2-methylidene-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]methyl]-3-methylcyclohex-3-en-1-yl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC1CCC(C2(C1CCC(=C)C2CC3C(CCC=C3C)C(=CCC4C(=C)CCC5C4(CCCC5(C)C(=O)O)C)C)C)C(=O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@H]([C@]2(C1CCC(=C)C2C[C@H]3C(CCC=C3C)/C(=C\C[C@@H]4C(=C)CCC5[C@]4(CCC[C@]5(C)C(=O)O)C)/C)C)C(=O)O |
| InChI | InChI=1S/C40H60O4/c1-24-11-9-12-29(30(24)23-34-28(5)14-18-32-27(4)15-19-33(36(41)42)40(32,34)8)25(2)13-17-31-26(3)16-20-35-38(31,6)21-10-22-39(35,7)37(43)44/h11,13,27,29-35H,3,5,9-10,12,14-23H2,1-2,4,6-8H3,(H,41,42)(H,43,44)/b25-13-/t27-,29?,30-,31-,32?,33+,34?,35?,38+,39+,40-/m1/s1 |
| InChI Key | HWNXXTMNGZKOOX-VBEVGWPQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H60O4 |
| Molecular Weight | 604.90 g/mol |
| Exact Mass | 604.44916039 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 9.90 |
| There are no found synonyms. |
![2D Structure of (1S,4aS,5R)-5-[(Z)-3-[(2S)-2-[[(5R,8R,8aS)-8-carboxy-5,8a-dimethyl-2-methylidene-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]methyl]-3-methylcyclohex-3-en-1-yl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fb81d9c0-8641-11ee-8369-2f3036457962.jpg "2D Structure of (1S,4aS,5R)-5-[(Z)-3-[(2S)-2-[[(5R,8R,8aS)-8-carboxy-5,8a-dimethyl-2-methylidene-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]methyl]-3-methylcyclohex-3-en-1-yl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.10% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.95% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.48% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.98% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.85% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.37% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.76% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.70% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.85% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.55% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.85% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.79% | 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.
To see more specific details click the taxa you are interested in.
| Cunninghamia lanceolata |
| PubChem | 101036435 |
| LOTUS | LTS0096340 |
| wikiData | Q105034744 |