Tricoumaroyl spermidine
PubChem CID: 14777879
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| Compound Synonyms | tricoumaroyl spermidine, 131086-78-7, (E)-tri-Pcoumaroylspermidine, 2-Propenamide, 3-(4-hydroxyphenyl)-N-[4-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]amino]butyl]-N-[3-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]amino]propyl]-, (2E)-, N1,N5,N10-tricoumaroyl spermidine, N1,N5,N10-(E)-tri-p-coumaroylspermidine, N(1),N(5),N(10)-tricoumaroylspermidine, N(1),N(5),N(10)-tricoumaroyl spermidine, N(1),N(5),N(10)-tri-(4-coumaroyl)spermidine, (E)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide, 364368-18-3, (2E)-3-(4-hydroxyphenyl)-N-(4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}butyl)-N-(3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}propyl)prop-2-enamide, (E)-3-(4-Hydroxyphenyl)-N-(4-((E)-3-(4-hydroxyphenyl)acrylamido)butyl)-N-(3-((E)-3-(4-hydroxyphenyl)acrylamido)propyl)acrylamide, MEGxp0_000365, CHEMBL4470577, SCHEMBL12880180, CHEBI:61514, CHEBI:232336, DTXSID001279428, AKOS040763150, FS-8349, HY-114292A, N,N',N''-tris-(p-coumaroyl)spermidine, CS-0081723, N(1),N(5),N(10)-tri-p-coumaroylspermidine, C18069, H27484, N(1),N(5),N(10)-tri-p-coumaroyl spermidine, N(1),N(5),N(10)-tri-4-coumaroyl spermidine, N(1),N(5),N(10)-(E)-tri-p-coumaroylspermidine, N(1),N(5),N(10)-tri-p-(E)-coumaroylspermidine, N(1),N(5),N(10)-tri-[(E)-p-coumaroyl]spermidine, N(1),N(5),N(10)-tris[(E)-p-coumaroyl]spermidine, Q27131117, (2E)-3-(4-hydroxyphenyl)-N-[4-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]amino]butyl]-N-[3-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]amino]propyl]-2-propenamide, 3-(4-hydroxyphenyl)-N-(4-{[3-(4-hydroxyphenyl)prop-2-enoyl]amino}butyl)-N-(3-{[3-(4-hydroxyphenyl)prop-2-enoyl]amino}propyl)prop-2-enamide |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 926.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C34H37N3O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFDVWJCSCYDRMZ-AUCPOXKISA-N |
| Fcsp3 | 0.2058823529411764 |
| Logs | -3.425 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.632 |
| Compound Name | Tricoumaroyl spermidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 583.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 583.268 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 583.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.076814441860468 |
| Inchi | InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)/b19-10+,20-11+,21-12+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC=C(C=C2)O)C(=O)/C=C/C3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients