(Z,6R)-2-methyl-6-[(5R,9R,10R,13S,14R,17R)-4,4,10,14-tetramethyl-12-methylidene-3-oxo-1,2,5,6,9,11,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
| Internal ID | 7bb750b1-cbf9-41cf-9ec0-ed535e1afb31 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids |
| IUPAC Name | (Z,6R)-2-methyl-6-[(5R,9R,10R,13S,14R,17R)-4,4,10,14-tetramethyl-12-methylidene-3-oxo-1,2,5,6,9,11,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CCC2(C1C(=C)CC3C2=CCC4C3(CCC(=O)C4(C)C)C)C |
| SMILES (Isomeric) | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@H]1C(=C)C[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C |
| InChI | InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-30(7)22-11-12-24-28(4,5)25(31)14-16-29(24,6)23(22)17-20(3)26(21)30/h10-11,18,21,23-24,26H,3,8-9,12-17H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,23+,24+,26-,29-,30+/m1/s1 |
| InChI Key | XDDHMJIDSMQIEG-BCFCAPGXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O3 |
| Molecular Weight | 452.70 g/mol |
| Exact Mass | 452.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of (Z,6R)-2-methyl-6-[(5R,9R,10R,13S,14R,17R)-4,4,10,14-tetramethyl-12-methylidene-3-oxo-1,2,5,6,9,11,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2c43a680-8614-11ee-b535-c526bc8593fa.jpg "2D Structure of (Z,6R)-2-methyl-6-[(5R,9R,10R,13S,14R,17R)-4,4,10,14-tetramethyl-12-methylidene-3-oxo-1,2,5,6,9,11,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.05% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.48% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.40% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.25% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.50% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.48% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.22% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.21% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.51% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.27% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.18% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.21% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.17% | 96.47% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.06% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.86% | 94.75% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.60% | 96.12% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.95% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.74% | 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.
| Kadsura coccinea |
| PubChem | 11362982 |
| LOTUS | LTS0034668 |
| wikiData | Q105325641 |