6-Aldehydoisoophiopogonone B
PubChem CID: 5317212
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| Compound Synonyms | 6-Aldehydoisoophiopogonone B, 6-aldehydo-Isoophiopogonone B, 112500-89-7, CHEMBL4846249, SCHEMBL16227086, HY-N7940, DA-70281, CS-0138852 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxochromene-6-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPUAHKMJGSMMIL-UHFFFAOYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -4.564 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.578 |
| Compound Name | 6-Aldehydoisoophiopogonone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 340.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6275522000000002 |
| Inchi | InChI=1S/C19H16O6/c1-10-16(21)14(8-20)18(23)15-17(22)12(9-25-19(10)15)7-11-3-5-13(24-2)6-4-11/h3-6,8-9,21,23H,7H2,1-2H3 |
| Smiles | CC1=C(C(=C(C2=C1OC=C(C2=O)CC3=CC=C(C=C3)OC)O)C=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients