2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
| Internal ID | 663bc9a9-6d98-4c68-b711-2be584940cd9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid |
| SMILES (Canonical) | CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C |
| SMILES (Isomeric) | CC(CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C |
| InChI | InChI=1S/C30H44O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17-20,25,32-33,36H,8-13H2,1-7H3,(H,37,38)/t14?,15?,17-,18+,19+,20+,25-,28+,29+,30+/m1/s1 |
| InChI Key | BPJPBLZKOVIJQD-WHZQEJOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O8 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of 2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c9823780-85d7-11ee-a9a0-099da639ed3b.jpg "2D Structure of 2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic 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 | 99.39% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.03% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.72% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.16% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.03% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.79% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.38% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.72% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.25% | 97.25% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 83.70% | 88.84% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.68% | 94.75% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.69% | 92.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.49% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.44% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.43% | 85.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.83% | 97.79% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.48% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.39% | 91.19% |
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.
| Plectranthus saccatus |
| PubChem | 5317501 |
| LOTUS | LTS0133157 |
| wikiData | Q105307640 |