General Characteristics
| NatID | 1098 |
| Common Name | NatID_1098 |
| Molecular Formula | C35H44O16 |
| Chemical Class | Prenol lipids > Triterpenoids |
| Molecular Weight | 720.263 g/mol |
| Other names |
Representations
| Smiles | C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@@H]4[C@@](O)(C(=O)OC)OC[C@@]14[C@@H]32 |
| Inchi | InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1 |
| Inchi Key | FTNJWQUOZFUQQJ-NDAWSKJSSA-N |
| 3D Structure |
Calculated Properties
| clogP | -0.20 |
| TPSA | 215.34 |
| HBD | 3 |
| HBA | 16 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 0 |
| Heavy Atoms | 51 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 16 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9247 | Dolichandra cynanchoides | No | Very High | Díaz Napal, G., Carpinella, M., & Palacios, S. (2016). Insecticidal Properties of a Highly Potent Wax Isolated from Dolichandra cynanchoides Cham. Molecules, 21(8), 1039. https://doi.org/10.3390/molecules21081039 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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