3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
| Internal ID | 770a343a-d66e-434e-bca8-d6838bc26893 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H64O4/c1-23(2)26-14-19-40(22-41)21-20-38(8)28(33(26)40)12-13-30-37(7)17-16-31(36(5,6)29(37)15-18-39(30,38)9)43-35-25(4)27-11-10-24(3)32(27)34(42)44-35/h24-33,35,41H,1,10-22H2,2-9H3 |
| InChI Key | QQSXZUVLCVXJBI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H64O4 |
| Molecular Weight | 608.90 g/mol |
| Exact Mass | 608.48046052 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 11.30 |
| There are no found synonyms. |
![2D Structure of 3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/b4c2b460-836f-11ee-b1d6-6b0494d7d610.jpg "2D Structure of 3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.92% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.92% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.21% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.90% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.30% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.97% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.57% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.86% | 97.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.77% | 92.94% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.20% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.43% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.63% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.28% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.53% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.46% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.34% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.13% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.39% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.37% | 97.33% |
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.
| Nepeta caesarea |
| PubChem | 73800160 |
| LOTUS | LTS0075228 |
| wikiData | Q105226033 |