Lindleyin
PubChem CID: 42994
Connections displayed (default: 10).
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| Compound Synonyms | Lindleyin, 59282-56-3, BRN 1672532, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate, (4-(4'-Hydroxyphenyl)-2-butanone-4'-O-beta-D-(6''-O-gallyl)glucopyranoside), 4-(4'-Hydroxyphenyl)-2-butanone-4'-O-beta-D-(6''-O-gallyl)glucopyranoside, Benzoic acid, 3,4,5-trihydroxy-, 6'-ester with 4-(4-(beta-D-glucopyranosyloxy)phenyl)-2-butanone, CHEMBL4205713, DTXSID60974718, CHEBI:169434, HY-N2448, AKOS030573613, AC-34407, DA-75022, MS-28876, CS-0022674, 4-(3-Oxobutyl)phenyl 6-O-(3,4,5-trihydroxybenzoyl)hexopyranoside, 2-Butanone,4-[4-[[6-O-(3,4,5-trihydroxybenzoyl)-b-D-glucopyranosyl]oxy]phenyl]- |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P03372 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C23H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJYRNIFAMMOVGW-OXUVVOBNSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -2.938 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.267 |
| Compound Name | Lindleyin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.656266470588237 |
| Inchi | InChI=1S/C23H26O11/c1-11(24)2-3-12-4-6-14(7-5-12)33-23-21(30)20(29)19(28)17(34-23)10-32-22(31)13-8-15(25)18(27)16(26)9-13/h4-9,17,19-21,23,25-30H,2-3,10H2,1H3/t17-,19-,20+,21-,23-/m1/s1 |
| Smiles | CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O |
| Nring | 3.0 |
| 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 Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all