(1'R,2'S,4R,4'S,5'R,9'S,10'S,13'R)-1-[2-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2'-hydroxy-5',9'-dimethyl-15'-oxospiro[cyclohexene-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
| Internal ID | be4c451f-6d46-4def-8e21-0cba2194903d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1'R,2'S,4R,4'S,5'R,9'S,10'S,13'R)-1-[2-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2'-hydroxy-5',9'-dimethyl-15'-oxospiro[cyclohexene-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(=C)C2CCC3=CCC4(CC3)C5CCC6C7(CCCC(C7CC(C6(C5)C4=O)O)(C)C(=O)O)C)C)C |
| SMILES (Isomeric) | C[C@@]12CCC[C@@]([C@H]1C[C@@H]([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(CCCC7(C)C)C)O)(C)C(=O)O |
| InChI | InChI=1S/C40H60O4/c1-25-9-13-29-35(2,3)17-7-18-36(29,4)28(25)12-10-26-15-21-39(22-16-26)27-11-14-30-37(5)19-8-20-38(6,34(43)44)31(37)23-32(41)40(30,24-27)33(39)42/h15,27-32,41H,1,7-14,16-24H2,2-6H3,(H,43,44)/t27-,28-,29-,30+,31+,32+,36+,37+,38-,39+,40-/m1/s1 |
| InChI Key | BYZNBEVZWXOYJE-KIQQBUPUSA-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 | 9.10 |
| There are no found synonyms. |
![2D Structure of (1'R,2'S,4R,4'S,5'R,9'S,10'S,13'R)-1-[2-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2'-hydroxy-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/2023/11/2de34b30-87f7-11ee-9095-578401eb9d78.jpg "2D Structure of (1'R,2'S,4R,4'S,5'R,9'S,10'S,13'R)-1-[2-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2'-hydroxy-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 | 98.02% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.06% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.60% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.91% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.20% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.12% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.42% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.25% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.66% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.57% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.75% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.29% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.07% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.97% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.27% | 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.
| Xylopia frutescens |
| PubChem | 162956929 |
| LOTUS | LTS0093482 |
| wikiData | Q104950236 |