6'-Hydroxylangelicain
PubChem CID: 70695365
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| Compound Synonyms | 6'-Hydroxylangelicain, CHEMBL2087929 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-7-(hydroxymethyl)-2,3-dihydrofuro[3,2-g]chromen-5-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Is Pains | False |
| Molecular Formula | C15H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQPXBFCRRISWAQ-SFVWDYPZSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 6'-Hydroxylangelicain |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.09 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 308.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 308.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2786368363636367 |
| Inchi | InChI=1S/C15H16O7/c1-15(20,6-17)12-3-8-10(22-12)4-11-13(14(8)19)9(18)2-7(5-16)21-11/h2,4,12,16-17,19-20H,3,5-6H2,1H3/t12-,15?/m0/s1 |
| Smiles | CC(CO)([C@@H]1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients