Gancaonin S
PubChem CID: 480816
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| Compound Synonyms | Gancaonin S, 134958-54-6, 4-(2-(2,4-Bis((2E)-3-methylbut-2-enyl)-3,5-dihydroxyphenyl)ethyl)benzene-1,2-diol, DTXSID30159156, 5-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol, 4-{2-[2,4-Bis((2E)-3-methylbut-2-enyl)-3,5-dihydroxyphenyl]ethyl}benzene-1,2-diol, 5-(2-(3,4-dihydroxyphenyl)ethyl)-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol, DTXCID9081647, SCHEMBL22579982 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C24H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLJOWGMLRJTNDQ-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.156 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.897 |
| Compound Name | Gancaonin S |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.205742857142858 |
| Inchi | InChI=1S/C24H30O4/c1-15(2)5-10-19-18(9-7-17-8-12-21(25)23(27)13-17)14-22(26)20(24(19)28)11-6-16(3)4/h5-6,8,12-14,25-28H,7,9-11H2,1-4H3 |
| Smiles | CC(=CCC1=C(C(=C(C=C1CCC2=CC(=C(C=C2)O)O)O)CC=C(C)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all