(7R,8R)-5,7-dihydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
PubChem CID: 21721869
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL559586, SCHEMBL6668491 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7R,8R)-5,7-dihydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRUKIMJALJVJOM-FCHUYYIVSA-N |
| Fcsp3 | 0.32 |
| Logs | -2.735 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.481 |
| Compound Name | (7R,8R)-5,7-dihydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.723009012903226 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-10-17-23-16(11-12-25(3,4)31-23)19(27)18-20(28)21(29)22(30-24(17)18)14-6-8-15(26)9-7-14/h5-9,11-12,21-22,26-27,29H,10H2,1-4H3/t21-,22+/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@@H]([C@H](C3=O)O)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Chinense (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cirsium Chinense (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Clerodendrum Chinense (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Clinopodium Chinense (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Cynanchum Chinense (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Eriosema Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Eriosema Kraussianum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Loropetalum Chinense (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Lycopodium Chinense (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Polygonum Chinense (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Ribes Fasciculatum (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Thesium Chinense (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Verbascum Chinense (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Vernonia Chinense (Plant) Rel Props:Reference: