Flavaspidic acid
PubChem CID: 8237
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| Compound Synonyms | Flavaspidic acid, Toxifren, 114-42-1, Flavaspidic acid BB, Glavaspidic acid, Flavaspidsaeure, 2-butanoyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one, NSC 115497, NSC-115497, 7HFR949XW9, NSC115497, Butyrophenone, 3'-((5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-, Flavaspidsaeure [German], 2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-((2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-, BRN 2068481, UNII-7HFR949XW9, 2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-, 4-08-00-03748 (Beilstein Handbook Reference), FLAVASPIDIC ACID [MI], CHEMBL291819, SCHEMBL1785484, DTXSID90878659, 3'-((5-Butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-5'-methylphloro butyrophenone, NCI60_000345, FLAVASPIDIC ACID .BETA.-FORM [MI], DS-003662, FLAVASPIDIC ACID .ALPHA.-FORM [MI], NS00094857, Q5458045, WLN: L6V DHJ BV3 CQ D1 D1 EQ F1R BQ DQ FQ C1 EV3, 2, 3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-, 2,5-Cyclohexadien-1-one,3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-, 2-butanoyl-6-[(3-butanoyl-2,4,6-trihydroxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-4,4-dimethyl-cyclohexa-2,5-dien-1-one, 3,5-DIHYDROXY-4,4-DIMETHYL-2-(1-OXOBUTYL)-6-((2,4,6-TRIHYDROXY-3-METHYL-5-(1-OXOBUTYL)PHENYL)METHYL)-2,5-CYCLOHEXADIEN-1-ONE, Butyrophenone,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl]-2',4',6'-trihydroxy-5'-methyl-, PHLOROBUTYROPHENONE, 3'-((5-BUTYRYL-2,4-DIHYDROXY-3,3-DIMETHYL-6-OXO-1,4-CYCLOHEXADIEN-1-YL)METHYL)-5'-METHYL- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Dimeric phloroglucinols |
| Deep Smiles | CCCC=O)C=CO)C=CCC6=O))C)C))O))CccO)cC)ccc6O))C=O)CCC)))))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(CC2CCCCC2)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 837.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q72874 |
| Iupac Name | 2-butanoyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(Cc2ccccc2)=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHVQLOCTXSMKIX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4583333333333333 |
| Logs | -2.02 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.54 |
| Synonyms | flavaspidic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C1=C(O)C(C)=C(O)CC1=O, cC(C)=O, cO |
| Compound Name | Flavaspidic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.613025200000001 |
| Inchi | InChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h27-31H,6-10H2,1-5H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dryopteris Caucasica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dryopteris Chrysocoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dryopteris Filix- (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dryopteris Marginata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084