Nervilifordin A
PubChem CID: 44179422
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| Compound Synonyms | NERVILIFORDIN A, CHEMBL553950, 1149669-49-7 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | WBTDUTNLGFJNTJ-KZDOJYNVSA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | Nervilifordin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.3253411619047646 |
| Inchi | InChI=1S/C27H30O15/c1-37-12-6-13(30)17-15(7-12)39-23(10-2-4-11(29)5-3-10)25(19(17)33)42-27-22(36)20(34)24(16(8-28)40-27)41-26-21(35)18(32)14(31)9-38-26/h2-7,14,16,18,20-22,24,26-32,34-36H,8-9H2,1H3/t14-,16-,18+,20-,21-,22-,24-,26+,27+/m1/s1 |
| Smiles | COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)C5=CC=C(C=C5)O)O |
| Xlogp | -1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H30O15 |
- 1. Outgoing r'ship
FOUND_INto/from Nervilia Fordii (Plant) Rel Props:Source_db:cmaup_ingredients