General Characteristics
| NatID | 1534 |
| Common Name | NatID_1534 |
| Molecular Formula | C35H40O12 |
| Chemical Class | Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| Molecular Weight | 652.252 g/mol |
| Other names | 1620637-89-9 |
Representations
| Smiles | CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]3C(OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](O)[C@@H]2OC(C)=O |
| Inchi | InChI=1S/C35H40O12/c1-19-17-25(39)28(43-21(3)37)34(18-42-20(2)36)30(46-32(41)24-15-11-8-12-16-24)27(45-31(40)23-13-9-7-10-14-23)26-29(44-22(4)38)35(19,34)47-33(26,5)6/h7-16,19,25-30,39H,17-18H2,1-6H3/t19-,25+,26-,27-,28+,29?,30-,34+,35-/m1/s1 |
| Inchi Key | VQBBPLDQFLNVOL-UITOCXIQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.43 |
| TPSA | 160.96 |
| HBD | 1 |
| HBA | 12 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 2 |
| Heavy Atoms | 47 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10214 | 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 |
|---|---|---|---|---|
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