2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
| Internal ID | 3a79946d-8536-4ee3-9025-f999de796017 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C |
| InChI | InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22H,9-18H2,1-7H3,(H,32,33) |
| InChI Key | CGZZFWMLSVHLFZ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 7.20 |
| 3-Oxoolean-12-en-29-oic acid |
| 3-Oxo-olean-12-en-29-oic acid |
| 2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid |
| 3-oxo-12-oleanen-29-oic 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.83% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.16% | 96.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 88.10% | 94.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.54% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.36% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.26% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.22% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.55% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.07% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.42% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.06% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.32% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.54% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.29% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.27% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.10% | 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.
| Dillenia papuana |
| Plenckia populnea |
| Sandoricum koetjape |
| PubChem | 495453 |
| LOTUS | LTS0060457 |
| wikiData | Q104958495 |