(1R,2S,4aR,4bS,6aS,9R,10R,10aS,12aS)-1-(carboxymethyl)-2-(2-carboxypropan-2-yl)-10-hydroxy-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
| Internal ID | 0131bf23-36bb-436b-aff9-1f5472823113 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids |
| IUPAC Name | (1R,2S,4aR,4bS,6aS,9R,10R,10aS,12aS)-1-(carboxymethyl)-2-(2-carboxypropan-2-yl)-10-hydroxy-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CC(=O)O)C(C)(C)C(=O)O)C)C2C1(C)O)C)C(=O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@]3(CC[C@@H]([C@]4(C)CC(=O)O)C(C)(C)C(=O)O)C)[C@@H]2[C@]1(C)O)C)C(=O)O |
| InChI | InChI=1S/C30H46O7/c1-17-10-13-30(24(35)36)15-14-27(5)18(22(30)29(17,7)37)8-9-20-26(4,16-21(31)32)19(11-12-28(20,27)6)25(2,3)23(33)34/h8,17,19-20,22,37H,9-16H2,1-7H3,(H,31,32)(H,33,34)(H,35,36)/t17-,19-,20+,22-,26+,27-,28-,29-,30+/m1/s1 |
| InChI Key | BGDQNRGNCKACFK-FIBOWBAFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O7 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.34% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.74% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.79% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.47% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.85% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.48% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.38% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.04% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.95% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.87% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.90% | 95.17% |
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.
| Musanga cecropioides |
| PubChem | 124708159 |
| LOTUS | LTS0146992 |
| wikiData | Q104935423 |