Aspidin
PubChem CID: 120290
Connections displayed (default: 10).
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| Compound Synonyms | Aspidin, Aspidin BB, 584-28-1, Aspidin VV, BRN 2068604, N21SD2R570, 2-butanoyl-4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one, UNII-N21SD2R570, CCRIS 8458, ASPIDIN [MI], 4-08-00-03749 (Beilstein Handbook Reference), SCHEMBL155672, CHEBI:2883, SCHEMBL1649659, CHEMBL4085355, DTXSID00973947, 2,5-Cyclohexadien-1-one, 2-((2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-, DA-61271, HY-108164, CS-0027463, NS00094530, Q27105862, 2-((2,6-DIHYDROXY-4-METHOXY-3-METHYL-5-(1-OXOBUTYL)PHENYL)METHYL)-3,5-DIHYDROXY-4,4-DIMETHYL-6-(1-OXOBUTYL)-2,5-CYCLOHEXADIEN-1-ONE, 2-butanoyl-4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-6,6-dimethyl-cyclohexa-2,4-dien-1-one, 2-butanoyl-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-4,4-dimethyl-cyclohexa-2,5-dien-1-one, 2-Butyryl-6-(3-butyryl-2,6-dihydroxy-4-methoxy-5-methylbenzyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one, 3'-((5-BUTYRYL-2,4-DIHYDROXY-3,3-DIMETHYL-6-OXO-1,4-CYCLOHEXADIEN-1-YL)METHYL)-2',4'-DIHYDROXY-6'-METHOXY-5'-METHYLBUTYROPHENONE |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-butanoyl-4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C25H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLGZOIJJUOHZJA-UHFFFAOYSA-N |
| Fcsp3 | 0.48 |
| Logs | -2.439 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.796 |
| Compound Name | Aspidin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.831388054545456 |
| Inchi | InChI=1S/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-31H,7-11H2,1-6H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Austriaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Championii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all