Dicaffeoylputrescine
PubChem CID: 11538839
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| Compound Synonyms | Dicaffeoylputrescine, CHEMBL197015, CHEBI:175300, N,N'-Bis(3,4-dihydroxycinnamoyl)-1,4-butanediamine, (2E)-3-(3,4-dihydroxyphenyl)-N-{4-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butyl}prop-2-enamide, (E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCCCC(C)CCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Polyamines |
| Deep Smiles | O=C/C=C/cccccc6)O))O)))))))NCCCCNC=O)/C=C/cccccc6)O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Alkaloid from Helianthus annuus (sunflower) and Pyrus communis (pear). Dicaffeoylputrescine is found in pomes and fats and oils. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCCCCNC(O)CCC1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24N2O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)NCCCCNC(=O)C=Cc1ccccc1 |
| Inchi Key | WKIWXOKCKNMLIX-NXZHAISVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | Dicaffeoylputrescine, N,N'-Bis(3,4-dihydroxycinnamoyl)-1,4-butanediamine, N,N'-bis(3,4-dihydroxycinnamoyl)-1,4-butanediamine, (2E)-3-(3,4-Dihydroxyphenyl)-N-(4-{[(2E)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enimidate, dicaffeoylputrescine |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)NC, cO |
| Compound Name | Dicaffeoylputrescine |
| Kingdom | Organic compounds |
| Exact Mass | 412.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.163 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 412.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H24N2O6/c25-17-7-3-15(13-19(17)27)5-9-21(29)23-11-1-2-12-24-22(30)10-6-16-4-8-18(26)20(28)14-16/h3-10,13-14,25-28H,1-2,11-12H2,(H,23,29)(H,24,30)/b9-5+,10-6+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Hydroxycinnamic acids and derivatives |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729