(2S,4aS,4bR,8aS,10aS)-6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
| Internal ID | 3ed5693f-cf78-4772-98fb-f778526bbc0a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (2S,4aS,4bR,8aS,10aS)-6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(C(C1)CCC3(C2C=C(C(=O)C3=C)O)C)C)C(=O)O |
| SMILES (Isomeric) | C[C@@]1(CC[C@]2([C@H](C1)CC[C@]3([C@@H]2C=C(C(=O)C3=C)O)C)C)C(=O)O |
| InChI | InChI=1S/C19H26O4/c1-11-15(21)13(20)9-14-18(11,3)6-5-12-10-17(2,16(22)23)7-8-19(12,14)4/h9,12,14,20H,1,5-8,10H2,2-4H3,(H,22,23)/t12-,14-,17-,18+,19-/m0/s1 |
| InChI Key | CVAILKMOFONEDU-KRJMWWHISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H26O4 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 4.10 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.80% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.32% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.61% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.57% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.24% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.75% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.70% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.23% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.39% | 94.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.20% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.16% | 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.
| Dichapetalum gelonioides |
| Endospermum diadenum |
| PubChem | 15765122 |
| LOTUS | LTS0084445 |
| wikiData | Q104970611 |