(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,3-dihydrochromen-4-one
PubChem CID: 162980478
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C25H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VALTWXVTFHGVHS-XRZLUYHLSA-N |
| Fcsp3 | 0.32 |
| Logs | -1.862 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.941 |
| Compound Name | (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 440.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.423150400000001 |
| Inchi | InChI=1S/C25H28O7/c1-13(2)17(26)8-5-14(3)4-7-16-19(28)11-23-24(25(16)31)21(30)12-22(32-23)15-6-9-18(27)20(29)10-15/h4,6,9-11,17,22,26-29,31H,1,5,7-8,12H2,2-3H3/b14-4+/t17-,22+/m1/s1 |
| Smiles | CC(=C)[C@@H](CC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calodendrum Capense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Caudatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaeocarpus Fuscoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Adonidifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Meconopsis Horridula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Oxera Splendida (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Stevia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Swartzia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients