Sandorinic acid A
| Internal ID | f4fab82a-7f32-4815-82fc-5797ef9408f0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (2R,4aS,6aR,8aR,12aS,14R,14aS,14bS)-14,14b-dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-1,3,4,5,6,7,8,8a,11,12,13,14-dodecahydropicene-2-carboxylic acid |
| SMILES (Canonical) | CC1(C2CCC3=C(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](CC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)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/h20,22,32,35H,8-17H2,1-7H3,(H,33,34)/t20-,22+,25+,26+,27+,28+,29+,30-/m0/s1 |
| InChI Key | PLEQWDWYBBEGIT-ZTSHXWEVSA-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 | 4.30 |
| CHEMBL464226 |
| (2R,4aS,6aR,8aR,12aS,14R,14aS,14bS)-14,14b-dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-1,3,4,5,6,7,8,8a,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 | 91.49% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 90.98% | 96.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.96% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.31% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.08% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.29% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.45% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.04% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.74% | 97.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.13% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.61% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.86% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.84% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.05% | 90.71% |
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 | 10323147 |
| LOTUS | LTS0022152 |
| wikiData | Q105210865 |