3-[5-hydroxy-5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
| Internal ID | 3e4a518d-f1c5-4fc3-8bc3-886521c3891d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[5-hydroxy-5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one |
| SMILES (Canonical) | CC1(C2CCC3(C(CCC3C2(CCC1=O)C)C(=C)CCC(C4(CCC(O4)C(C)(C)O)C)O)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(C(CCC3C2(CCC1=O)C)C(=C)CCC(C4(CCC(O4)C(C)(C)O)C)O)C)C |
| InChI | InChI=1S/C30H50O4/c1-19(9-12-24(32)30(8)18-15-25(34-30)27(4,5)33)20-10-11-22-28(20,6)16-13-21-26(2,3)23(31)14-17-29(21,22)7/h20-22,24-25,32-33H,1,9-18H2,2-8H3 |
| InChI Key | SBYBESQWVAOXTK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O4 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of 3-[5-hydroxy-5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/76cae6f0-8584-11ee-9c5c-b10bb2a32aad.jpg "2D Structure of 3-[5-hydroxy-5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.54% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.39% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.15% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.44% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.86% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.11% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.74% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.60% | 82.69% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.18% | 97.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.95% | 93.18% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.61% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.53% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.30% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.66% | 92.62% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.37% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.13% | 95.56% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 80.92% | 92.86% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.30% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.12% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.05% | 93.56% |
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.
| Caloncoba echinata |
| PubChem | 85359589 |
| LOTUS | LTS0208526 |
| wikiData | Q105249782 |