(6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one
PubChem CID: 6483307
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| Compound Synonyms | Monascusone A, C13H18O5, (6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one, CHEBI:204705, 8H-2-benzopyran-8-one, 1,5,6,7-tetrahydro-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-, (6S,7R)- |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C13H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLGZZHKMYXHQLV-LCHGKGQCSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -1.46 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.163 |
| Compound Name | (6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 254.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7679483999999999 |
| Inchi | InChI=1S/C13H18O5/c1-7(14)3-9-4-8-5-11(15)13(2,17)12(16)10(8)6-18-9/h4,7,11,14-15,17H,3,5-6H2,1-2H3/t7-,11-,13+/m0/s1 |
| Smiles | C[C@@H](CC1=CC2=C(CO1)C(=O)[C@]([C@H](C2)O)(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clerodendranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pometia Eximia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Senecio Flammeus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Veratrum Sabadilla (Plant) Rel Props:Source_db:cmaup_ingredients