[(6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate
| Internal ID | a53c7170-ed57-4f0c-bf9e-a462b0639b3d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [(6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate |
| SMILES (Canonical) | CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)O)C)C)(C)C)OC(=O)C)C |
| SMILES (Isomeric) | CC1[C@H]2[C@H]3CC[C@@H]4[C@]5(CCC(C(C5CC[C@]4([C@@]3(CC[C@@]2(CCC1=C)O)C)C)(C)C)OC(=O)C)C |
| InChI | InChI=1S/C31H50O3/c1-19-11-16-31(33)18-17-29(7)22(26(31)20(19)2)9-10-24-28(6)14-13-25(34-21(3)32)27(4,5)23(28)12-15-30(24,29)8/h20,22-26,33H,1,9-18H2,2-8H3/t20?,22-,23?,24-,25?,26+,28+,29-,30-,31-/m1/s1 |
| InChI Key | KYHNPYRBOLQIRD-IJAVIMASSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O3 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of [(6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4d09dc90-85ab-11ee-a9a4-25701b1df6d6.jpg "2D Structure of [(6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.62% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.65% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.43% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.95% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.04% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.57% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.35% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.75% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.80% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.65% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.98% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.80% | 97.50% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.93% | 94.97% |
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.
| Pergularia tomentosa |
| PubChem | 162909502 |
| LOTUS | LTS0096473 |
| wikiData | Q105147730 |