1-[3,5-Bis[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one
PubChem CID: 102154461
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| 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 | Dimeric phloroglucinols, Oligomeric phloroglucinols (phlorotannins) |
| Deep Smiles | CCCC=O)ccO)cCccO)cC)ccc6O))C=O)C)))OC)))))))ccc6O))CccO)cC)ccc6O))C=O)C)))OC))))))))O))))))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3,5-bis[(3-acetyl-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 | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H38O12 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1 |
| Inchi Key | UNKYSWLTRWUILS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | agrimol e |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 1-[3,5-Bis[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one |
| Exact Mass | 626.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 626.6 |
| 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/C33H38O12/c1-9-12(2)24(36)23-30(42)19(10-17-25(37)13(3)32(44-7)21(15(5)34)28(17)40)27(39)20(31(23)43)11-18-26(38)14(4)33(45-8)22(16(6)35)29(18)41/h12,37-43H,9-11H2,1-8H3 |
| Smiles | CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)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