9-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-4-methoxyfuro[3,2-g]chromen-7-one
PubChem CID: 163195408
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 9-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-4-methoxyfuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C22H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SHNUWMDCCQKKKN-WQMJKPAKSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.607 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.857 |
| Compound Name | 9-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-4-methoxyfuro[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1657707379310356 |
| Inchi | InChI=1S/C22H26O7/c1-13(5-7-16(23)22(2,3)25)9-11-28-21-19-15(10-12-27-19)18(26-4)14-6-8-17(24)29-20(14)21/h6,8-10,12,16,23,25H,5,7,11H2,1-4H3/b13-9+/t16-/m0/s1 |
| Smiles | C/C(=C\COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)/CC[C@@H](C(C)(C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Amomum Reticulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Caralluma Russeliana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Casimiroa Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Monetaria (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Espeletiopsis Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Helianthus Californicus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Plectranthus Hereroensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Polypodium Aureum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Spiraea Prunifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Ursinia Anthemoides (Plant) Rel Props:Source_db:cmaup_ingredients