(2R,3R,4R,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid
| Internal ID | 09aefcb2-af69-4bc8-adc4-15ab5b535219 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,3R,4R,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid |
| SMILES (Canonical) | CC1C2C3=CCC4C(C3(CCC2(CC=C1C)C(=O)O)C)(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C |
| SMILES (Isomeric) | C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CC=C1C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@]5(C)C(=O)O)O)O)C)C |
| InChI | InChI=1S/C30H44O6/c1-16-9-12-30(25(35)36)14-13-27(4)18(22(30)17(16)2)7-8-20-26(3)15-19(31)23(32)29(6,24(33)34)21(26)10-11-28(20,27)5/h7,9,17,19-23,31-32H,8,10-15H2,1-6H3,(H,33,34)(H,35,36)/t17-,19+,20+,21+,22-,23-,26+,27+,28+,29+,30-/m0/s1 |
| InChI Key | BLVKOUKLGRRNGG-GKOPUGEQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.48% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.56% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.98% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.57% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.75% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.27% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.17% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.08% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.20% | 93.00% |
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.
| Corchorus depressus |
| PubChem | 101607227 |
| LOTUS | LTS0229285 |
| wikiData | Q104938193 |