NatID | 1368 |
Common Name | NatID_1368 |
Molecular Formula | C29H42O6 |
Chemical Class | Prenol lipids > Triterpenoids |
Molecular Weight | 486.298 g/mol |
Other names | 651025-48-8 |
Smiles | CC(=O)O[C@@H]1CC(=O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC(=O)[C@@H]2[C@@H]([C@]4(C)CCC(=O)O4)CC[C@]23C)C1(C)C |
Inchi | InChI=1S/C29H42O6/c1-16(30)34-22-15-21(32)29(7)19(25(22,2)3)9-12-26(4)20(29)14-18(31)24-17(8-11-27(24,26)5)28(6)13-10-23(33)35-28/h17,19-20,22,24H,8-15H2,1-7H3/t17-,19-,20-,22+,24-,26+,27+,28-,29-/m0/s1 |
Inchi Key | GQTLJUKOKYTNEF-MVODYLOTSA-N |
3D Structure |
clogP | 5.06 |
TPSA | 86.74 |
HBD | 0 |
HBA | 6 |
Rotatable Bonds | 2 |
Aromatic Rings | 0 |
Heavy Atoms | 35 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 6 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
9748 | 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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