methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[(4-hydroxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
| Internal ID | 8ebaa95a-4144-4612-9066-bd589635cfa2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[(4-hydroxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)COC(=O)C6=CC=C(C=C6)O)C)(C)C)OC(=O)C)C)C(=O)OC |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)COC(=O)C6=CC=C(C=C6)O)C)(C)C)OC(=O)C)C)C(=O)OC |
| InChI | InChI=1S/C40H56O7/c1-24(2)28-15-20-39(35(44)45-8)21-22-40(23-46-34(43)26-9-11-27(42)12-10-26)29(33(28)39)13-14-31-37(6)18-17-32(47-25(3)41)36(4,5)30(37)16-19-38(31,40)7/h9-12,28-33,42H,1,13-23H2,2-8H3/t28-,29+,30-,31+,32-,33+,37-,38+,39-,40-/m0/s1 |
| InChI Key | FLPFXLLWHPWTLG-BIECZKHRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H56O7 |
| Molecular Weight | 648.90 g/mol |
| Exact Mass | 648.40260412 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 9.60 |
| There are no found synonyms. |
![2D Structure of methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[(4-hydroxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e1a14430-87c4-11ee-9e47-1f54cbdda2d3.jpg "2D Structure of methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[(4-hydroxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate")
| 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 | 97.98% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.38% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.13% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.25% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.34% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.74% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.35% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.15% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.33% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.94% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.39% | 92.94% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.98% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.60% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.73% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.15% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.15% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.99% | 94.00% |
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.
| Helicteres angustifolia |
| PubChem | 102186522 |
| LOTUS | LTS0040300 |
| wikiData | Q104997326 |