(2S)-7-hydroxy-2-(2-hydroxy-4-methoxyphenyl)-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 68103253
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3600409, SCHEMBL10307525 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-7-hydroxy-2-(2-hydroxy-4-methoxyphenyl)-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C27H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGYZIUPQEBQQND-UCSBTNPJSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -4.927 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.157 |
| Compound Name | (2S)-7-hydroxy-2-(2-hydroxy-4-methoxyphenyl)-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.091282309090911 |
| Inchi | InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-22(29)13-25(32-6)26-23(30)14-24(33-27(20)26)19-10-9-18(31-5)12-21(19)28/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17?,24-/m0/s1 |
| Smiles | CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)OC)O)C(=C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Alopecuroides (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Pterocaulon Alopecuroides (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sophora Angustifolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Sophora Chrysophylla (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Sophora Davidii (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Sophora Exigua (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Sophora Franchetiana (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Sophora Glauca (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Sophora Japonica (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Sophora Leachiana (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Sophora Moorcroftiana (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Sophora Pachycarpa (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Sophora Secundiflora (Plant) Rel Props:Reference: - 17. Outgoing r'ship
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FOUND_INto/from Sophora Tomentosa (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Sophora Tometosa (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Sophora Velutina (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Sophora Viciifolia (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Sophora Wightii (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Uraria Alopecuroides (Plant) Rel Props:Reference: