(2S,4aR,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
| Internal ID | da7af43e-20d5-418b-a740-0d23325b26b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,4aR,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CC(C1O)O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C(=O)O)C)C)C |
| SMILES (Isomeric) | C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O |
| InChI | InChI=1S/C30H46O6/c1-25(2)20-9-10-29(6)21(27(20,4)16-19(31)22(25)32)8-7-17-18-15-26(3,23(33)34)11-13-30(18,24(35)36)14-12-28(17,29)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20-,21+,22-,26-,27-,28+,29+,30-/m0/s1 |
| InChI Key | YEBXSXYDYMUMIW-AVUQCPJMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O6 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 4.80 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.05% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.68% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.38% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.99% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.62% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.27% | 93.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.08% | 94.78% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.14% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.43% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.18% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.07% | 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.
| Phytolacca acinosa |
| Phytolacca americana |
| PubChem | 69569699 |
| LOTUS | LTS0131337 |
| wikiData | Q104252165 |