Scillavone B
PubChem CID: 91365537
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| Compound Synonyms | Scillavone B, GMT9EZY9E2, UNII-GMT9EZY9E2, 1105671-01-9, (3S)-3-((3,4-Dihydroxyphenyl)methyl)-2,3-dihydro-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 3-((3,4-dihydroxyphenyl)methyl)-2,3-dihydro-5-hydroxy-6,7-dimethoxy-, (3S)-, (3S)-3-((3,4-dihydroxyphenyl)methyl)-5-hydroxy-6,7-dimethoxy-2,3-dihydrochromen-4-one, (3S)-3-[(3,4-dihydroxyphenyl)methyl]-5-hydroxy-6,7-dimethoxy-2,3-dihydrochromen-4-one, DTXSID901031879 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-[(3,4-dihydroxyphenyl)methyl]-5-hydroxy-6,7-dimethoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IWDPSYVRXCJSRF-JTQLQIEISA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -3.764 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.416 |
| Compound Name | Scillavone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.836177000000001 |
| Inchi | InChI=1S/C18H18O7/c1-23-14-7-13-15(17(22)18(14)24-2)16(21)10(8-25-13)5-9-3-4-11(19)12(20)6-9/h3-4,6-7,10,19-20,22H,5,8H2,1-2H3/t10-/m0/s1 |
| Smiles | COC1=C(C(=C2C(=C1)OC[C@@H](C2=O)CC3=CC(=C(C=C3)O)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients