3-[3a,6,9b-Trimethyl-3-(6-methylhept-5-en-2-yl)-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
| Internal ID | 04e88233-8487-4520-bfce-29ebc242b291 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[3a,6,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(CC=C3C2CCC(C3(C)CCC(=O)O)C(=C)C)C)C |
| SMILES (Isomeric) | CC(CCC=C(C)C)C1CCC2(C1(CC=C3C2CCC(C3(C)CCC(=O)O)C(=C)C)C)C |
| InChI | InChI=1S/C30H48O2/c1-20(2)10-9-11-22(5)24-14-18-30(8)26-13-12-23(21(3)4)28(6,17-16-27(31)32)25(26)15-19-29(24,30)7/h10,15,22-24,26H,3,9,11-14,16-19H2,1-2,4-8H3,(H,31,32) |
| InChI Key | XRIHZHOYMJHOPT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 9.30 |
| There are no found synonyms. |
![2D Structure of 3-[3a,6,9b-Trimethyl-3-(6-methylhept-5-en-2-yl)-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7f8eaa70-85ee-11ee-81b6-37b15b68bbd5.jpg "2D Structure of 3-[3a,6,9b-Trimethyl-3-(6-methylhept-5-en-2-yl)-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.95% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.72% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.14% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.07% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.61% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.79% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.46% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.50% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.40% | 94.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.67% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.41% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.19% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.13% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.00% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.85% | 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.
| Kadsura coccinea |
| PubChem | 74336679 |
| LOTUS | LTS0165023 |
| wikiData | Q105340498 |