(5S,6S,7S,8R)-8-chloro-5,6,7-trihydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one
PubChem CID: 102226974
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,6S,7S,8R)-8-chloro-5,6,7-trihydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C18H19ClO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDGFKYPRROFDLY-TWMKSMIVSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.302 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.513 |
| Compound Name | (5S,6S,7S,8R)-8-chloro-5,6,7-trihydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.082 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.082 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 382.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3521736615384616 |
| Inchi | InChI=1S/C18H19ClO7/c1-25-12-5-3-8(6-10(12)20)2-4-9-7-11(21)13-15(22)17(24)16(23)14(19)18(13)26-9/h3,5-7,14-17,20,22-24H,2,4H2,1H3/t14-,15+,16-,17+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@H]([C@H]3O)O)O)Cl)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients