Yinyanghuo B
PubChem CID: 5315394
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| Compound Synonyms | Yinyanghuo B, 174286-24-9, CHEBI:66493, 5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]chromen-4-one, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-(2-hydroxy-3-methyl-3-butenyl)-5-(3-methyl-2-butenyl)phenyl)-, (-)-, 5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-5-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-5-(3-methylbut-2-en-1-yl)phenyl)-4H-chromen-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl)chromen-4-one, CHEMBL457168, LMPK12110417, Q27135096 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIZBURLMLRCZTA-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.426 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.853 |
| Compound Name | Yinyanghuo B |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.393692883870968 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-6-15-7-16(8-17(25(15)30)9-19(27)14(3)4)22-12-21(29)24-20(28)10-18(26)11-23(24)31-22/h5,7-8,10-12,19,26-28,30H,3,6,9H2,1-2,4H3 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)CC(C(=C)C)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Brevicornu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all