Vogelin D
PubChem CID: 636894
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| Compound Synonyms | Vogelin D, (3R)-5,7-dihydroxy-4'-methoxy-6,3'-di(3-methylbut-2-enyl)isoflavone, (3R)-5,7-dihydroxy-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, 4H-1-benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-[4-methoxy-3-(3-methyl-2-butenyl)phenyl]-6-(3-methyl-2-butenyl)-, (3R)-, 5,7-Dihydroxy-3-[4-methoxy-3-(3-methyl-but-2-enyl)-phenyl]-6-(3-methyl-but-2-enyl)-chroman-4-one, 5,7-dihydroxy-3-[4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one, (3R)-5,7-dihydroxy-3-(4-methoxy-3-(3-methylbut-2-enyl)phenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, 4H-1-benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-(4-methoxy-3-(3-methyl-2-butenyl)phenyl)-6-(3-methyl-2-butenyl)-, (3R)-, 5,7-Dihydroxy-3-(4-methoxy-3-(3-methyl-but-2-enyl)-phenyl)-6-(3-methyl-but-2-enyl)-chroman-4-one, 5,7-dihydroxy-3-(4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl)-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one, CHEMBL514443, 410532-95-5 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | NYKUNEKGAYOKPN-FQEVSTJZSA-N |
| Fcsp3 | 0.3461538461538461 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | Vogelin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.209 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 422.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-5,7-dihydroxy-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.596281812903227 |
| Inchi | InChI=1S/C26H30O5/c1-15(2)6-8-18-12-17(9-11-22(18)30-5)20-14-31-23-13-21(27)19(10-7-16(3)4)25(28)24(23)26(20)29/h6-7,9,11-13,20,27-28H,8,10,14H2,1-5H3/t20-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1)[C@@H]2COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)OC)C |
| Xlogp | 6.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H30O5 |
- 1. Outgoing r'ship
FOUND_INto/from Anthotroche Myoporoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Flexus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erythrina Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Helenium Virginicum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Heliotropium Digynum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Hypericum Caprifoliatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Nannoglottis Ravida (Plant) Rel Props:Source_db:cmaup_ingredients