Filixic acid BBB
PubChem CID: 197044
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| Compound Synonyms | Filixic acid BBB, Filicin, Filixic acid, Filixsaeure [German], 4482-83-1, EINECS 224-766-2, 3OQ8CMM2OZ, 2-butanoyl-4-[[3-butanoyl-5-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one, Butyrophenone, 3',5'-bis((5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-2',4',6'-trihydroxy-, 2,5-Cyclohexadien-1-one, 2,2'-((2,4,6-trihydroxy-5-(1-oxobutyl)-1,3-phenylene)bis(methylene))bis(3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-, Filixsaeure, UNII-3OQ8CMM2OZ, Filicin (Filixic acid BBB), CHEBI:5060, SCHEMBL4742082, DTXSID50911672, FRTCWDLFHSMTNW-UHFFFAOYSA-N, DTXSID001101435, 2,2'-((2,4,6-Trihydroxy-5-(1-oxobutyl)-1,3-phenylene)bis(methylene))bis(3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)cyclohexa-2,5-dien-1-one, Phlorobutyrophenone, 3',5'-bis(5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-, NS00094535, Q27106633, 2,2'-((2,4,6-TRIHYDROXY-5-(1-OXOBUTYL)-1,3-PHENYLENE)BIS(METHYLENE))BIS(3,5-DIHYDROXY-4,4-DIMETHYL-6-(1-OXOBUTYL)-2,5-CYCLOHEXADIEN-1-ONE), 2,2a(2)-[[2,4,6-Trihydroxy-5-(1-oxobutyl)-1,3-phenylene]bis(methylene)]bis[3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-2,5-cyclohexadien-1-one], 2-butanoyl-4-[[3-butanoyl-5-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxo-cyclohexa-1,5-dien-1-yl)methyl]-2,4,6-trihydroxy-phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-cyclohexa-2,4-dien-1-one, 4,4'-[(5-Butanoyl-2,4,6-trihydroxy-1,3-phenylene)bis(methylene)]bis(2-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one), PHLOROBUTYROPHENONE, 3',5'-BIS((5-BUTYRYL-2,4-DIHYDROXY-3,3-DIMETHYL-6-OXO-1,4-CYCLOHEXADIEN-1-YL)METHYL)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCC(CC3CCC(C)CC3)C2)CC1 |
| Np Classifier Class | Oligomeric phloroglucinols (phlorotannins) |
| Deep Smiles | CCCC=O)ccO)cCC=CO)CC=O)C=C6O))C=O)CCC))))))C)C)))))ccc6O))CC=CO)CC=O)C=C6O))C=O)CCC))))))C)C))))))O |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(CC2CCCC(CC3CCC(O)CC3)C2)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-butanoyl-4-[[3-butanoyl-5-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-2,4,6-trihydroxyphenyl]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 | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H44O12 |
| Scaffold Graph Node Bond Level | O=C1C=CC(Cc2cccc(CC3=CCC(=O)C=C3)c2)=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRTCWDLFHSMTNW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4722222222222222 |
| Logs | -1.357 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.374 |
| Synonyms | filicin, filixic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C1=C(O)C(C)=C(O)CC1=O, cC(C)=O, cO |
| Compound Name | Filixic acid BBB |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 668.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.332863200000003 |
| Inchi | InChI=1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h40-46H,8-15H2,1-7H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O |
| Nring | 3.0 |
| 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 Dryopteris Barbigera (Plant) Rel Props:Reference:ISBN:9788172361266 - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Blanfordii (Plant) Rel Props:Reference:ISBN:9788172361266 - 3. Outgoing r'ship
FOUND_INto/from Dryopteris Chrysocoma (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dryopteris Filix- (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dryopteris Juxtaposita (Plant) Rel Props:Reference:ISBN:9788172361266 - 7. Outgoing r'ship
FOUND_INto/from Dryopteris Marginata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172361266; ISBN:9788185042084 - 8. Outgoing r'ship
FOUND_INto/from Dryopteris Schimperiana (Plant) Rel Props:Reference:ISBN:9788172361266