Agrimol B
PubChem CID: 194000
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| Compound Synonyms | Agrimol B, 55576-66-4, (2S)-1-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one, 1-Butanone, 1-(3,5-bis((2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-2,4,6-trihydroxyphenyl)-2-methyl-, (S)-, (2S)-1-{3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one, MFCD20527284, DTXSID80970914, GLXC-14526, HY-N0704, AC-34886, DA-50275, MS-31102, CS-0009720, (S)-1,1'-(((2,4,6-Trihydroxy-5-(2-methylbutanoyl)-1,3-phenylene)bis(methylene))bis(2,4-dihydroxy-6-methoxy-5-methyl-3,1-phenylene))bis(butan-1-one), 1,1'-{[2,4,6-Trihydroxy-5-(2-methylbutanoyl)-1,3-phenylene]bis[methylene(2,4-dihydroxy-6-methoxy-5-methyl-3,1-phenylene)]}di(butan-1-one) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Oligomeric phloroglucinols (phlorotannins) |
| Deep Smiles | CCCC=O)ccO)cCccO)cCccO)cC)ccc6O))C=O)CCC)))))OC)))))))ccc6O))C=O)[C@H]CC))C))))O))))))ccc6OC)))C))O |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-1-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H46O12 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1 |
| Inchi Key | BVLHMPZMQVWDGX-INIZCTEOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | agrimol b |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Agrimol B |
| Exact Mass | 682.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 682.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H46O12/c1-9-12-23(38)25-32(44)19(29(41)17(5)36(25)48-7)14-21-31(43)22(35(47)27(34(21)46)28(40)16(4)11-3)15-20-30(42)18(6)37(49-8)26(33(20)45)24(39)13-10-2/h16,41-47H,9-15H2,1-8H3/t16-/m0/s1 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)[C@@H](C)CC)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O)O)C)OC |
| 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 Agrimonia Pilosa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729