5-O-Demethylapulein
PubChem CID: 44259894
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| Compound Synonyms | 5-O-Demethylapulein, 2-(2,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one, CHEBI:196375, LMPK12113054, 20398-48-5 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMDMMDZJQFJXCU-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.625 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.366 |
| Compound Name | 5-O-Demethylapulein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 390.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7263899428571436 |
| Inchi | InChI=1S/C19H18O9/c1-24-11-6-9(20)8(5-10(11)21)17-19(27-4)16(23)14-12(28-17)7-13(25-2)18(26-3)15(14)22/h5-7,20-22H,1-4H3 |
| Smiles | COC1=C(C=C(C(=C1)O)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Monochlamys (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Baileya Pauciradiata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crinum Yemense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients