(5S,9R,10R,13S,14S,17S)-17-[(E,2R,3R)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 95622def-da65-424a-af33-9d16d5ce8fbb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5S,9R,10R,13S,14S,17S)-17-[(E,2R,3R)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C(C=CC(C)(C)O)O |
| SMILES (Isomeric) | C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@@H](/C=C/C(C)(C)O)O |
| InChI | InChI=1S/C30H48O3/c1-19(23(31)13-15-26(2,3)33)20-11-17-30(8)22-9-10-24-27(4,5)25(32)14-16-28(24,6)21(22)12-18-29(20,30)7/h9,13,15,19-21,23-24,31,33H,10-12,14,16-18H2,1-8H3/b15-13+/t19-,20+,21+,23-,24-,28-,29+,30-/m1/s1 |
| InChI Key | KMVPTTDRAOZZBU-HZPARZNGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of (5S,9R,10R,13S,14S,17S)-17-[(E,2R,3R)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/93e000d0-84e7-11ee-916b-6db9645b0132.jpg "2D Structure of (5S,9R,10R,13S,14S,17S)-17-[(E,2R,3R)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one")
| 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 | 99.12% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.64% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.68% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.93% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.43% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.42% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.27% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.70% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.75% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.35% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.60% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.12% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.02% | 90.71% |
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.
| Didymocheton macranthum |
| PubChem | 162963055 |
| LOTUS | LTS0071077 |
| wikiData | Q105143219 |