(3S,5R,9R,10R,13S,14S,17S)-17-[(1S)-1-[(3aS,6aS)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | ad389352-f38e-4631-ad81-ad9d57e09f23 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5R,9R,10R,13S,14S,17S)-17-[(1S)-1-[(3aS,6aS)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C5C6C(C(O5)(C)C)OC(O6)(C)C |
| SMILES (Isomeric) | C[C@@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C5[C@H]6[C@@H](C(O5)(C)C)OC(O6)(C)C |
| InChI | InChI=1S/C33H54O4/c1-19(25-26-27(29(4,5)35-25)37-30(6,7)36-26)20-13-17-33(10)22-11-12-23-28(2,3)24(34)15-16-31(23,8)21(22)14-18-32(20,33)9/h11,19-21,23-27,34H,12-18H2,1-10H3/t19-,20-,21-,23-,24-,25?,26-,27-,31+,32-,33+/m0/s1 |
| InChI Key | PRGLLHIYMVBELW-FMPXGEJQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H54O4 |
| Molecular Weight | 514.80 g/mol |
| Exact Mass | 514.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of (3S,5R,9R,10R,13S,14S,17S)-17-[(1S)-1-[(3aS,6aS)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/73c9a040-8380-11ee-b6e0-89994c8c1f3a.jpg "2D Structure of (3S,5R,9R,10R,13S,14S,17S)-17-[(1S)-1-[(3aS,6aS)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 | 96.17% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.16% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.81% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.62% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.85% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.38% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.26% | 100.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.97% | 83.57% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.92% | 95.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.71% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.13% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.85% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.76% | 95.56% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.99% | 91.65% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.87% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.73% | 82.69% |
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.
| Cedrela odorata |
| PubChem | 162820543 |
| LOTUS | LTS0107427 |
| wikiData | Q105213679 |