3-[3-(6-Hydroxy-6-methylhept-4-en-2-yl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
| Internal ID | 2af90efe-24ae-47f5-b32f-963411d13168 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[3-(6-hydroxy-6-methylhept-4-en-2-yl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| SMILES (Canonical) | CC(CC=CC(C)(C)O)C1CCC2(C1(CCC3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C |
| SMILES (Isomeric) | CC(CC=CC(C)(C)O)C1CCC2(C1(CCC3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C |
| InChI | InChI=1S/C30H48O3/c1-20(2)22-11-12-25-24(28(22,6)17-15-26(31)32)14-19-29(7)23(13-18-30(25,29)8)21(3)10-9-16-27(4,5)33/h9,12,16,21-24,33H,1,10-11,13-15,17-19H2,2-8H3,(H,31,32) |
| InChI Key | FYWUOIUATXATOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.40 |
| There are no found synonyms. |
![2D Structure of 3-[3-(6-Hydroxy-6-methylhept-4-en-2-yl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a5e267a0-853e-11ee-b10c-5b6e9186be4f.jpg "2D Structure of 3-[3-(6-Hydroxy-6-methylhept-4-en-2-yl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.52% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.17% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.83% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.02% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.49% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.86% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.91% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.84% | 95.89% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 84.29% | 92.26% |
| CHEMBL5028 | O14672 | ADAM10 | 83.43% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.46% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.39% | 91.07% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.29% | 96.61% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.15% | 80.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.08% | 97.09% |
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.
| Kadsura coccinea |
| PubChem | 162854544 |
| LOTUS | LTS0070177 |
| wikiData | Q105004776 |