Sandorinic acid B
| Internal ID | 8be0c0e8-a5d1-44cc-b5e7-b8f400efb047 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,4aS,6aR,6aR,8aR,12aR,14R,14aS,14bS)-14,14b-dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-1,3,4,5,6,6a,8,8a,11,12,13,14-dodecahydropicene-2-carboxylic acid |
| SMILES (Canonical) | CC1(C2CC=C3C(C2(CCC1=O)C)CC(C4(C3(CCC5(C4(CC(CC5)(C)C(=O)O)O)C)C)C)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@@](C[C@]1([C@@]3([C@@H](C[C@H]4C(=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)[C@]3(CC2)C)O)C)O)(C)C(=O)O |
| InChI | InChI=1S/C30H46O5/c1-24(2)20-9-8-18-19(27(20,5)11-10-21(24)31)16-22(32)29(7)28(18,6)15-14-26(4)13-12-25(3,23(33)34)17-30(26,29)35/h8,19-20,22,32,35H,9-17H2,1-7H3,(H,33,34)/t19-,20-,22+,25+,26+,27+,28+,29+,30-/m0/s1 |
| InChI Key | ZOJYWIDATCZFTE-GLLUEPBVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 4.40 |
| CHEMBL465066 |
| (2R,4aS,6aR,6aR,8aR,12aR,14R,14aS,14bS)-14,14b-dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-1,3,4,5,6,6a,8,8a,11,12,13,14-dodecahydropicene-2-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.88% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.86% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.97% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.97% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.22% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.09% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.09% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.42% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.67% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.73% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.41% | 98.95% |
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.
| Sandoricum koetjape |
| PubChem | 10323148 |
| LOTUS | LTS0046441 |
| wikiData | Q105380543 |