Agrimol C
PubChem CID: 442900
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Agrimol C, 55785-59-6, 1-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]butan-1-one, C10669, AC1L9DLW, CTK5A4177, CHEBI:2516, DTXSID50331997, AG-F-95444, Q27105697, 1-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl] -2,4,6-trihydroxy-phenyl]butan-1-one, 1-[3,5-BIS[(3-BUTANOYL-2,6-DIHYDROXY-4-METHOXY-5-METHYL-PHENYL)METHYL]-2,4,6-TRIHYDROXY-PHENYL]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)cC)ccc6O))C=O)CCC)))))OC)))))))ccc6O))CccO)cC)ccc6O))C=O)CCC)))))OC))))))))O |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3,5-bis[(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 | 7.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H44O12 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFWJPXGNICZIQB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.225 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.897 |
| Synonyms | agrimol c |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Agrimol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 668.7 |
| 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 | -7.771863200000004 |
| Inchi | InChI=1S/C36H44O12/c1-8-11-22(37)25-31(43)20(14-18-28(40)16(4)35(47-6)26(33(18)45)23(38)12-9-2)30(42)21(32(25)44)15-19-29(41)17(5)36(48-7)27(34(19)46)24(39)13-10-3/h40-46H,8-15H2,1-7H3 |
| 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)CCC)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