Bis-ferulamidobutane
PubChem CID: 5321825
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| Compound Synonyms | Terrestribisamide, Bis-ferulamidobutane, diferuloylputrescine, Sid Corn DFP, N,N'-Diferuloylputrescine, 42369-86-8, (E,E)-Terrestribisamide, Terrestribisamide, (E,E)-, 91000-13-4, UNII-576NVQ5724, 576NVQ5724, (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide, trans-N,N'-Diferuloylputrescine, 2-Propenamide, N,N'-1,4-butanediylbis(3-(4-hydroxy-3-methoxyphenyl)-, (E,E)-, Diferuloyl putrescine, 2-Propenamide, N,N'-1,4-butanediylbis(3-(4-hydroxy-3-methoxyphenyl)-, (2E,2'E)-, 2-Propenamide, N,N'-1,4-butanediylbis[3-(4-hydroxy-3-methoxyphenyl)-, N,N inverted exclamation marka-Diferuloylputrescine, N,N'-bis(4-hydroxy-3-methoxycinnamoyl)-1,4-butanediamine, n,n'-diferuloyl-putrescine, Compound NP-016222, CHEMBL1088758, DTXSID30238359, CHEBI:173179, CHEMZHJQHCVLFI-MKICQXMISA-N, HY-N12267A, BDBM50520916, HY-N12267, AKOS040738661, DA-62865, CS-0897029, CS-1054025, Q27261475, (2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-(4-([(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]amino)butyl)-2-propenamide #, (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-{4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}prop-2-enamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCCCC(C)CCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Polyamines |
| Deep Smiles | COccc/C=C/C=O)NCCCCNC=O)/C=C/cccccc6)OC)))O)))))))))))))))))ccc6O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Alkaloid from Ananas comosus (pineapple), Vicia faba and Lycopersicon esculentum (tomato). Diferuloylputrescine is found in pulses, fruits, and garden tomato. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCCCCNC(O)CCC1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., O42713, P11344 |
| Iupac Name | (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H28N2O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)NCCCCNC(=O)C=Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHEMZHJQHCVLFI-MKICQXMISA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -3.445 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.749 |
| Synonyms | Diferuloylputrescine, N,N'-Bis(4-hydroxy-3-methoxycinnamoyl)-1,4-butanediamine, Terrestribisamide, Trans-n,n'-diferuloylputrescine, N,N'-bis(4-hydroxy-3-methoxycinnamoyl)-1,4-butanediamine, trans-N,N'-diferuloylputrescine, (2E)-N-(4-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidate, diferuloylputrescine |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)NC, cO, cOC |
| Compound Name | Bis-ferulamidobutane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.195 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 440.5 |
| 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 |
| Esol | -4.447275200000001 |
| Inchi | InChI=1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)/b11-7+,12-8+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxycinnamic acids and derivatives |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729