Elephantorrhizol
PubChem CID: 11988716
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| Compound Synonyms | Elephantorrhizol, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,6,7,8-pentol, CHEMBL2392477, SCHEMBL22863855, CHEBI:186350, LMPK12020151, 848154-70-1 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,6,7,8-pentol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Is Pains | True |
| Molecular Formula | C15H14O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PONGJRZSHJPTOF-LKFCYVNXSA-N |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Elephantorrhizol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.069 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 322.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 322.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9376547565217388 |
| Inchi | InChI=1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C(C(=C(C(=C21)O)O)O)O)C3=CC(=C(C=C3)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients