methyl (2R,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | f713b3ad-0e95-4b50-9527-93b5e238e883 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (2R,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)OC)CO |
| SMILES (Isomeric) | C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2C1)C)C(=O)OC)CO |
| InChI | InChI=1S/C31H50O5/c1-26(18-32)13-15-31(25(35)36-6)16-14-29(4)20(21(31)17-26)7-8-23-27(2)11-10-24(34)28(3,19-33)22(27)9-12-30(23,29)5/h7,21-24,32-34H,8-19H2,1-6H3/t21-,22+,23+,24-,26+,27-,28-,29+,30+,31-/m0/s1 |
| InChI Key | QCYVRROBMNKQIM-QATYITTFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O5 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.22% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.61% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.17% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.22% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.92% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.93% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.35% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.38% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.10% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.93% | 95.50% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 83.62% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.25% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.86% | 95.56% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 81.48% | 94.67% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.96% | 95.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.39% | 100.00% |
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.
| Kalidium foliatum |
| PubChem | 23650259 |
| LOTUS | LTS0070713 |
| wikiData | Q105218669 |