3,4-Dihydro-8-hydroxy-6-methoxy-(3R)-propylisocoumarin
PubChem CID: 15391028
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| Compound Synonyms | 3,4-Dihydro-8-hydroxy-6-methoxy-(3R)-propylisocoumarin, CHEMBL467191, CHEBI:210718, 3,4-dihydro-8-hydroxy-6-methoxy-(3r)-propyl-isocoumarin, (3R)-8-hydroxy-6-methoxy-3-propyl-3,4-dihydroisochromen-1-one |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | RYPQHAKCQSXFGH-SECBINFHSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Compound Name | 3,4-Dihydro-8-hydroxy-6-methoxy-(3R)-propylisocoumarin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.105 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 236.26 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-8-hydroxy-6-methoxy-3-propyl-3,4-dihydroisochromen-1-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.4407318705882357 |
| Inchi | InChI=1S/C13H16O4/c1-3-4-9-5-8-6-10(16-2)7-11(14)12(8)13(15)17-9/h6-7,9,14H,3-5H2,1-2H3/t9-/m1/s1 |
| Smiles | CCC[C@@H]1CC2=C(C(=CC(=C2)OC)O)C(=O)O1 |
| Xlogp | 3.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C13H16O4 |
- 1. Outgoing r'ship
FOUND_INto/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Calystegia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients