5-[(1R,3aS,4R,8bS)-5,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]furan-1-yl]benzene-1,2,3-triol
PubChem CID: 24853971
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| Compound Synonyms | CHEMBL5178531 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5-[(1R,3aS,4R,8bS)-5,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]furan-1-yl]benzene-1,2,3-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C25H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNFKSXAIQDLCLW-KWTWETESSA-N |
| Fcsp3 | 0.28 |
| Logs | -3.846 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.27 |
| Compound Name | 5-[(1R,3aS,4R,8bS)-5,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]furan-1-yl]benzene-1,2,3-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.566904305882353 |
| Inchi | InChI=1S/C25H24O9/c1-32-18-5-10(6-19(33-2)24(18)31)20-14-9-34-25(11-3-16(28)23(30)17(29)4-11)21(14)13-7-12(26)8-15(27)22(13)20/h3-8,14,20-21,25-31H,9H2,1-2H3/t14-,20-,21+,25-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3C4=C2C(=CC(=C4)O)O)C5=CC(=C(C(=C5)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coprosma Lucida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Sessiliflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gymnosporia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients