1-[3-[(3-Acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]butan-1-one
PubChem CID: 5316827
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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 | Oligomeric phloroglucinols (phlorotannins) |
| Deep Smiles | CCCC=O)ccO)cCccO)cC)ccc6O))C=O)CCC)))))OC)))))))ccc6O))CccO)cC)ccc6O))C=O)C)))OC))))))))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]butan-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H40O12 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIVCQBPNDDPMAT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3823529411764705 |
| Logs | -3.165 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.225 |
| Synonyms | agrimol f |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 1-[3-[(3-Acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]butan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 640.7 |
| 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 | -7.219093617391309 |
| Inchi | InChI=1S/C34H40O12/c1-8-10-21(36)24-30(42)19(12-17-26(38)14(3)33(45-6)23(16(5)35)29(17)41)28(40)20(31(24)43)13-18-27(39)15(4)34(46-7)25(32(18)44)22(37)11-9-2/h38-44H,8-13H2,1-7H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)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 Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all