Kukoamine B
PubChem CID: 10346914
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| Compound Synonyms | Kukoamine B, 164991-67-7, Kukoamine B Mesylate, XZE94LC57W, N-[3-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide, Kukoamine B TFA Salt, Benzenepropanamide, N-(3-aminopropyl)-N-(4-((3-((3-(3,4-dihydroxyphenyl)-1-oxopropyl)amino)propyl)amino)butyl)-3,4-dihydroxy-, N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)-N-(4-((3-(3-(3,4-dihydroxyphenyl)propanamido)propyl)amino)butyl)propanamide, N-(3-Aminopropyl)-N-(4-((3-((3-(3,4-dihydroxyphenyl)-1-oxopropyl)amino)propyl)amino)butyl)-3,4-dihydroxybenzenepropanamide, N-(3-(4-(3-aminopropyl-(3-(3,4-dihydroxyphenyl)propanoyl)amino)butylamino)propyl)-3-(3,4-dihydroxyphenyl)propanamide, MFCD29904539, Kukoamine B (Standard), UNII-XZE94LC57W, SCHEMBL15255727, CHEBI:81221, HY-N2393R, HY-N2393, AKOS032945996, FK74516, AC-34135, DA-64797, MS-29817, 1ST158322, CS-0022595, C17616, Q27155167, N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)-N-{4-[(3-{[3-(3,4-dihydroxyphenyl)propanoyl]amino}propyl)amino]butyl}propanamide |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[3-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C28H42N4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWRAOCFRRTWUDF-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.826 |
| Rotatable Bond Count | 18.0 |
| Logd | 0.106 |
| Compound Name | Kukoamine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.31 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.268912610526318 |
| Inchi | InChI=1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37) |
| Smiles | C1=CC(=C(C=C1CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC(=C(C=C2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients