Gancaonin H
PubChem CID: 5481949
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| Compound Synonyms | Gancaonin H, 126716-35-6, CHEMBL4088099, DTXSID30155274, 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one, 5,7,8'-Trihydroxy-2',2'-dimethyl-6-(3-methyl-but-2-enyl)-2'H-(3,6')bi(1-benzopyranyl)-4-one, 5,7,3'-Trihydroxy-6-prenyl-6'',6''-dimethylpyrano[2'',3'':4',5']isoflavone, 5,7,8'-Trihydroxy-2',2'-dimethyl-6-(3-methylbut-2-en-1-yl)-2'H,4H-[3,6'-bichromen]-4-one, 5,7,8'-Trihydroxy-2',2'-dimethyl-6-(3-methyl-but-2-enyl)-2'H-[3,6']bi[1-benzopyranyl]-4-one, SCHEMBL4444530, DTXCID1077765, CHEBI:178566, BDBM50253212, LMPK12050250, 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-chromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 5.5 |
| Molecular Formula | C25H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCUZOQMNQONIMX-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Logs | -2.424 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.402 |
| Compound Name | Gancaonin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.610693683870968 |
| Inchi | InChI=1S/C25H24O6/c1-13(2)5-6-16-18(26)11-20-21(22(16)28)23(29)17(12-30-20)15-9-14-7-8-25(3,4)31-24(14)19(27)10-15/h5,7-12,26-28H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C(=C3)O)OC(C=C4)(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients