Kukoamine A
PubChem CID: 5318865
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| Compound Synonyms | Kukoamine A, 75288-96-9, CHEMBL79129, 3-(3,4-dihydroxyphenyl)-N-[3-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butylamino]propyl]propanamide, CHEBI:81220, N1,N12-Bis(dihydrocaffeoyl) spermine, N1,N2-bis(dihydrocaffeoyl)spermine, kukoamines, MFCD29904538, A1BDT, Kukoamine A (Standard), 9YM64FBW2R, SCHEMBL16547596, HY-N2392R, DTXSID401318256, 1,14-Bis(dihydrocaffeoyl)spermine, HY-N2392, BDBM50240622, AKOS032945995, ZINC-13513540, FK74515, AC-34134, DA-54700, MS-29818, 1ST158321, CS-0022594, C17615, Q27155166, Benzenepropanamide, N,N'-[1,4-butanediylbis(imino-3,1-propanediyl)]bis[3,4-dihydroxy-, N,N'-[1,4-butanediylbis(imino-3,1-propanediyl)]bis[3,4-dihydroxybenzenepropanamide], 3-(3,4-Bis(oxidanyl)phenyl)-N-(3-(4-(3-(3-(3,4-bis(oxidanyl)phenyl)propanoylamino)propylamino)butylamino)propyl)propanamide, 3-(3,4-Dihydroxy-phenyl)-N-[3-(4-{3-[3-(3,4-dihydroxy-phenyl)-propionylamino]-propylamino}-butylamino)-propyl]-propionamide |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P28593, P39040, n.a. |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-N-[3-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butylamino]propyl]propanamide |
| Prediction Hob | 0.0 |
| Class | Phenols |
| Xlogp | 1.8 |
| Superclass | Benzenoids |
| Subclass | Benzenediols |
| Molecular Formula | C28H42N4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IOLDDENZPBFBHV-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.183 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.478 |
| Synonyms | 1,14-Bis(dihydrocaffeoyl)spermine, N(1),N(12)-Bis(dihydrocaffeoyl)spermine |
| Compound Name | Kukoamine A |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -3.691113410526319 |
| Inchi | InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38) |
| Smiles | C1=CC(=C(C=C1CCC(=O)NCCCNCCCCNCCCNC(=O)CCC2=CC(=C(C=C2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Catechols |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all