[9-Acetyloxy-3a,5a,5b,8,11a-pentamethyl-1-(3-oxoprop-1-en-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-8-yl]methyl acetate
| Internal ID | c88491fa-e85e-4cb9-ba98-50fffdc5da48 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [9-acetyloxy-3a,5a,5b,8,11a-pentamethyl-1-(3-oxoprop-1-en-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-8-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CCC4C3(CCC5(C4C(CC5)C(=C)C=O)C)C)C)C |
| SMILES (Isomeric) | CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CCC4C3(CCC5(C4C(CC5)C(=C)C=O)C)C)C)C |
| InChI | InChI=1S/C34H52O5/c1-21(19-35)24-11-14-30(4)17-18-33(7)25(29(24)30)9-10-27-31(5)15-13-28(39-23(3)37)32(6,20-38-22(2)36)26(31)12-16-34(27,33)8/h19,24-29H,1,9-18,20H2,2-8H3 |
| InChI Key | YRXMJZHBWIPRHC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H52O5 |
| Molecular Weight | 540.80 g/mol |
| Exact Mass | 540.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 8.40 |
| There are no found synonyms. |
![2D Structure of [9-Acetyloxy-3a,5a,5b,8,11a-pentamethyl-1-(3-oxoprop-1-en-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-8-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fe3c3fc0-83f9-11ee-b210-d5546b1d2f07.jpg "2D Structure of [9-Acetyloxy-3a,5a,5b,8,11a-pentamethyl-1-(3-oxoprop-1-en-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-8-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.87% | 94.45% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 94.60% | 96.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.90% | 97.93% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 90.50% | 91.65% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.50% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.32% | 92.94% |
| CHEMBL204 | P00734 | Thrombin | 87.94% | 96.01% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.60% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.07% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 85.44% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.45% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.47% | 100.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 83.32% | 85.83% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.66% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.30% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.87% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.05% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.96% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.78% | 89.05% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.77% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.40% | 95.89% |
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.
| Skimmia laureola |
| PubChem | 14136895 |
| LOTUS | LTS0145809 |
| wikiData | Q105353216 |