Margaspidin
PubChem CID: 15854
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| Compound Synonyms | Margaspidin, Margaspindin, Margaspidin BB, 1867-82-9, BRN 2067959, Butyrophenone, 2',2''',4',6',6'''-pentahydroxy-4'''-methoxy-3',3'''-methylenebis(5'-methyl-, 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-methylphenyl]butan-1-one, DTXSID70171933, 2',2''',4',6',6'''-Pentahydroxy-4'''-methoxy-3',3'''-methylenebis(5'-methylbutyrophenone), 1-[3-[[2,4-Dihydroxy-6-methoxy-5-methyl-3-(1-oxobutyl)phenyl]methyl]-2,4,6-trihydroxy-5-methylphenyl, DTXCID7094424, 1-[3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]butan-1-one, 1-[3-(3-Butyryl-2,4-dihydroxy-6-methoxy-5-methylbenzyl)-2,4,6-trihydroxy-5-methylphenyl]-1-butanone # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Dimeric phloroglucinols |
| Deep Smiles | CCCC=O)ccO)cCccO)cC=O)CCC))))ccc6OC)))C))O))))))ccc6O))C))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(CC2CCCCC2)CC1 |
| Classyfire Subclass | Diphenylmethanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-methylphenyl]butan-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O8 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWRNQLIWXKNUNM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.609 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.229 |
| Synonyms | margaspidin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Margaspidin |
| 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 | -5.372475199999999 |
| Inchi | InChI=1S/C24H30O8/c1-6-8-15(25)17-20(28)11(3)19(27)13(22(17)30)10-14-23(31)18(16(26)9-7-2)21(29)12(4)24(14)32-5/h27-31H,6-10H2,1-5H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)C)OC)O)C)O |
| Nring | 9.0 |
| 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 Marginata (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Sacrosancta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all