General Characteristics
| NatID | 1535 |
| Common Name | NatID_1535 |
| Molecular Formula | C30H38O12 |
| Chemical Class | Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| Molecular Weight | 590.236 g/mol |
| Other names | 1620637-90-2 |
Representations
| Smiles | CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](O)[C@@H]2OC(C)=O |
| Inchi | InChI=1S/C30H38O12/c1-15-13-21(35)24(39-18(4)33)29(14-37-16(2)31)26(41-27(36)20-11-9-8-10-12-20)23(38-17(3)32)22-25(40-19(5)34)30(15,29)42-28(22,6)7/h8-12,15,21-26,35H,13-14H2,1-7H3/t15-,21+,22-,23?,24+,25-,26-,29+,30-/m1/s1 |
| Inchi Key | HORYEUNICMJGFT-JOEZXBQHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.13 |
| TPSA | 160.96 |
| HBD | 1 |
| HBA | 12 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 1 |
| Heavy Atoms | 42 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10215 | Monteverdia spinosa | No | Low | Gutiérrez-Nicolás, F., Oberti, J. C., Ravelo, Á. G., & Estévez-Braun, A. (2014). β-Agarofurans and Sesquiterpene Pyridine Alkaloids from Maytenus spinosa. Journal of Natural Products, 77(8), 1853–1863. https://doi.org/10.1021/np500317t |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||