Dillenic acid B
| Internal ID | 7125bb06-f891-4541-adf1-842957412068 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CC(=O)C1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@](C[C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC(=O)[C@@H](C5(C)C)O)C)C)(C)C(=O)O |
| InChI | InChI=1S/C30H46O4/c1-25(2)21-10-11-30(7)22(28(21,5)17-20(31)23(25)32)9-8-18-19-16-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h8,19,21-23,32H,9-17H2,1-7H3,(H,33,34)/t19-,21-,22+,23-,26+,27-,28-,29+,30+/m0/s1 |
| InChI Key | WOKFCRPNGIVPEZ-FVYGZGRVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.50 |
| (2S,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid |
| 3-Hydroxy-2-oxoolean-12-en-30-oic acid |
| RefChem:920281 |
| Olean-12-en-29-oic acid, 3-hydroxy-2-oxo-, (3beta,20beta)- |
| 159359-63-4 |
| 2-Oxo-3-hydroxyolean-12-en-30-oic acid |
| CHEMBL470886 |
| 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 | 94.43% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.88% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.55% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.38% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.24% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.63% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.01% | 96.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 88.94% | 94.78% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.39% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.61% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.83% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.22% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.48% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.65% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.34% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.00% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.57% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 95.89% |
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 |
| PubChem | 10096278 |
| LOTUS | LTS0219191 |
| wikiData | Q105309555 |