(1'R,4S,4'S,5'R,9'S,10'S,13'R)-1-[2-[(1R,4aS,5S,8aS)-5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5',9'-dimethyl-15'-oxospiro[cyclohexene-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
| Internal ID | 1b4a377b-2393-4627-92a4-41e3e7ba37ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1'R,4S,4'S,5'R,9'S,10'S,13'R)-1-[2-[(1R,4aS,5S,8aS)-5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5',9'-dimethyl-15'-oxospiro[cyclohexene-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CCC(C3)C5(C4=O)CCC(=CC5)CCC6C(=C)CCC7C6(CCCC7(C)C(=O)OC)C)(C)C(=O)O |
| SMILES (Isomeric) | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@]5(C4=O)CCC(=CC5)CC[C@@H]6C(=C)CC[C@H]7[C@]6(CCC[C@]7(C)C(=O)OC)C)(C)C(=O)O |
| InChI | InChI=1S/C41H60O5/c1-26-9-13-30-36(2,18-7-21-39(30,5)35(45)46-6)29(26)12-10-27-15-22-40(23-16-27)28-11-14-32-37(3)19-8-20-38(4,34(43)44)31(37)17-24-41(32,25-28)33(40)42/h15,28-32H,1,7-14,16-25H2,2-6H3,(H,43,44)/t28-,29-,30+,31+,32+,36+,37-,38-,39+,40-,41-/m1/s1 |
| InChI Key | DCYHTJHJBNMDHH-GMBPKUSUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H60O5 |
| Molecular Weight | 632.90 g/mol |
| Exact Mass | 632.44407501 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 9.10 |
| There are no found synonyms. |
![2D Structure of (1'R,4S,4'S,5'R,9'S,10'S,13'R)-1-[2-[(1R,4aS,5S,8aS)-5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5',9'-dimethyl-15'-oxospiro[cyclohexene-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/008d1190-8606-11ee-9133-b3fd8c5659ae.jpg "2D Structure of (1'R,4S,4'S,5'R,9'S,10'S,13'R)-1-[2-[(1R,4aS,5S,8aS)-5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5',9'-dimethyl-15'-oxospiro[cyclohexene-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.21% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.44% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.38% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.71% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.72% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.84% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.23% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.75% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.53% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.68% | 92.62% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.31% | 97.93% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 82.28% | 85.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.34% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.09% | 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.
| Xylopia amazonica |
| PubChem | 163187917 |
| LOTUS | LTS0206511 |
| wikiData | Q104976072 |