(2S)-6-[(S)-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-phenylmethyl]-5,7-dihydroxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 163008073
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-6-[(S)-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-phenylmethyl]-5,7-dihydroxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C31H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFFRKMGFRRPLSD-ZEQRLZLVSA-N |
| Fcsp3 | 0.1935483870967742 |
| Logs | -3.772 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.353 |
| Compound Name | (2S)-6-[(S)-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-phenylmethyl]-5,7-dihydroxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.004528021052633 |
| Inchi | InChI=1S/C31H28O7/c1-16-22(37-3)14-20(32)25(28(16)34)24(19-12-8-5-9-13-19)27-29(35)17(2)31-26(30(27)36)21(33)15-23(38-31)18-10-6-4-7-11-18/h4-14,23-24,32,34-36H,15H2,1-3H3/t23-,24-/m0/s1 |
| Smiles | CC1=C(C=C(C(=C1O)[C@H](C2=CC=CC=C2)C3=C(C4=C(C(=C3O)C)O[C@@H](CC4=O)C5=CC=CC=C5)O)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Genevensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Boronia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleistanthus Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cyrtomium Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elymus Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Glochidion Sphaerogynum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hippocratea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pinguicula Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pongamiopsis Pervilleana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Tarenaya Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients