(3R)-3',5,7-trihydroxy-4'-methoxyspiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-4-one
PubChem CID: 122182400
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| Compound Synonyms | CHEMBL3594097 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3',5,7-trihydroxy-4'-methoxyspiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C17H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIUPXTYTXDYKRQ-KRWDZBQOSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.644 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.383 |
| Compound Name | (3R)-3',5,7-trihydroxy-4'-methoxyspiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4770035565217393 |
| Inchi | InChI=1S/C17H14O6/c1-22-13-5-10-8(2-11(13)19)6-17(10)7-23-14-4-9(18)3-12(20)15(14)16(17)21/h2-5,18-20H,6-7H2,1H3/t17-/m0/s1 |
| Smiles | COC1=C(C=C2C[C@@]3(C2=C1)COC4=CC(=CC(=C4C3=O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bellevalia Eigii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ulex Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients