General Characteristics
| NatID | 1363 |
| Common Name | NatID_1363 |
| Molecular Formula | C27H40O4 |
| Chemical Class | Prenol lipids > Triterpenoids |
| Molecular Weight | 428.293 g/mol |
| Other names | 19667-12-0 |
Representations
| Smiles | CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC(=O)[C@@H]2[C@@H]([C@]3(C)CCC(=O)O3)CC[C@]21C |
| Inchi | InChI=1S/C27H40O4/c1-23(2)18-8-13-25(4)19(24(18,3)11-9-20(23)29)15-17(28)22-16(7-12-26(22,25)5)27(6)14-10-21(30)31-27/h16,18-19,22H,7-15H2,1-6H3/t16-,18-,19+,22-,24-,25+,26+,27-/m0/s1 |
| Inchi Key | RIPHFLSMVDOKMW-OGTCUWATSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.52 |
| TPSA | 60.44 |
| HBD | 0 |
| HBA | 4 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 31 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9743 | Ibicella lutea | No | Very High | Simirgiotis, M. J., Jiménez, C., Rodríguez, J., Giordano, O. S., & Tonn, C. E. (2003). New Dammarane Triterpenes from the Aerial Parts of Ibicella lutea Grown in Argentina. Journal of Natural Products, 66(12), 1586–1592. https://doi.org/10.1021/np030273i |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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