Agrimol D
PubChem CID: 102402554
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Agrimol D, 55576-64-2, 1-[3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one, DS-002714, 1-[3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methyl-1-oxopropyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]-2-methyl-1-butanone |
|---|---|
| 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)cC)ccc6O))C=O)C)))OC)))))))ccc6O))CccO)cC)ccc6O))C=O)CC)C))))OC))))))))O))))))C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H42O12 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1 |
| Inchi Key | IDKGXNVKGGQDOC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | agrimol d |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Agrimol D |
| Exact Mass | 654.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 654.7 |
| 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/C35H42O12/c1-10-14(4)26(38)23-31(43)20(11-18-27(39)15(5)34(46-8)22(17(7)36)30(18)42)29(41)21(32(23)44)12-19-28(40)16(6)35(47-9)24(33(19)45)25(37)13(2)3/h13-14,39-45H,10-12H2,1-9H3 |
| Smiles | CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)C(C)C)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C)O)O |
| 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