Nigaichigoside F1
Representations & DB's id
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| ChEBI: | CHEBI:67917 | |
|---|---|---|
| ChEMBL: | CHEMBL449365 | |
| PubChem: | 16118969 | |
| IUPAC: | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate | |
| Standard InChI: | InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,31+,32+,33-,34-,35-,36+/m1/s1 | |
| Standard InChI Key: | WKKBYJLXSKPKSC-JVJIQXRHSA-N | |
| SMILES: | OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | 1.41 | |
|---|---|---|
| Hydrogen bonds acceptors: | 11 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 6 | |
| Molecular Weight: | 666.4 | |
| Topological polar surface area: | 197 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.917 | |
| Number of carbons: | 36 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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