Scillavone A
PubChem CID: 101863378
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| Compound Synonyms | Scillavone A, 3WU25FF7WX, UNII-3WU25FF7WX, 1105670-99-2, (3R)-2,5,7-Trihydroxy-3,4-dimethoxyspiro(2H-1-benzopyran-3(4H),7-bicyclo(4.2.0)octa(1,3,5)trien)-4-one, Spiro(2H-1-benzopyran-3(4H),7-bicyclo(4.2.0)octa(1,3,5)trien)-4-one, 2,5,7-trihydroxy-3,4-dimethoxy-, (3R)-, (3R)-2',5,7-trihydroxy-3',4'-dimethoxyspiro(2H-chromene-3,7'-bicyclo(4.2.0)octa-1,3,5-triene)-4-one, (3R)-2',5,7-trihydroxy-3',4'-dimethoxyspiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-4-one, DTXSID601317854 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-2',5,7-trihydroxy-3',4'-dimethoxyspiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C18H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXRXYPLZQXGUBC-SFHVURJKSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.377 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.026 |
| Compound Name | Scillavone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8119778000000001 |
| Inchi | InChI=1S/C18H16O7/c1-23-13-5-10-9(15(21)16(13)24-2)6-18(10)7-25-12-4-8(19)3-11(20)14(12)17(18)22/h3-5,19-21H,6-7H2,1-2H3/t18-/m0/s1 |
| Smiles | COC1=C(C(=C2C[C@@]3(C2=C1)COC4=CC(=CC(=C4C3=O)O)O)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients