(2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 73352327
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2426500 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 877.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C30H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMVQTCAUGXWCNZ-QFIPXVFZSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.516 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.265 |
| Compound Name | (2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.871510715789475 |
| Inchi | InChI=1S/C30H30O8/c1-14(2)10-11-18-27(35)20(12-19-25(33)15(3)26(34)23(16(4)31)29(19)37)30-24(28(18)36)21(32)13-22(38-30)17-8-6-5-7-9-17/h5-10,22,33-37H,11-13H2,1-4H3/t22-/m0/s1 |
| Smiles | CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C3C(=C(C(=C2O)CC=C(C)C)O)C(=O)C[C@H](O3)C4=CC=CC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baileya Multiradiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erigeron Linifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Hyssopifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Maytenus Horrida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Miconia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Onoseris Lopezii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Picea Breweriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Populus Grandidentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Sinoadina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Virola Elongata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all