9-Acetyloxy-3a,5a,5b,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]chrysene-8-carboxylic acid
| Internal ID | ab85fae8-3ceb-49a9-ae08-39d694777766 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 9-acetyloxy-3a,5a,5b,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]chrysene-8-carboxylic acid |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)O)OC(=O)C)C)C |
| SMILES (Isomeric) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)O)OC(=O)C)C)C |
| InChI | InChI=1S/C32H50O4/c1-19(2)21-11-14-28(4)17-18-30(6)22(26(21)28)9-10-23-29(5)15-13-25(36-20(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h21-26H,1,9-18H2,2-8H3,(H,34,35) |
| InChI Key | DULLEXJVWYWBKQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O4 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 9.10 |
| There are no found synonyms. |
![2D Structure of 9-Acetyloxy-3a,5a,5b,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]chrysene-8-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ed0194a0-8551-11ee-9c4a-1d5479e25865.jpg "2D Structure of 9-Acetyloxy-3a,5a,5b,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]chrysene-8-carboxylic acid")
| 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 | 96.50% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.67% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.18% | 91.19% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 90.01% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.62% | 97.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.09% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.67% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.02% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.74% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.54% | 93.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.23% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.49% | 82.69% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.20% | 95.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.74% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.72% | 97.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.43% | 82.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.36% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.01% | 92.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.98% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.62% | 86.33% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.47% | 94.05% |
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.
| Boswellia serrata |
| PubChem | 75584693 |
| LOTUS | LTS0040864 |
| wikiData | Q104989314 |