Spermidine; N,N',N''-Tris(4-hydroxy-3-methoxy-E-cinnamoyl) 

AlkaPlorer ID: AK313907

Synonym: N1,N5,N10-Triferuloylspermidine, Keayanidine C 

IUPAC Name: (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide

Structure

SMILES: COC1=CC(/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC=C(O)C(OC)=C2)C(=O)/C=C/C2=CC=C(O)C(OC)=C2)=CC=C1O

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InChI: InChI=1S/C37H43N3O9/c1-47-32-23-26(7-13-29(32)41)10-16-35(44)38-19-4-5-21-40(37(46)18-12-28-9-15-31(43)34(25-28)49-3)22-6-20-39-36(45)17-11-27-8-14-30(42)33(24-27)48-2/h7-18,23-25,41-43H,4-6,19-22H2,1-3H3,(H,38,44)(H,39,45)/b16-10+,17-11+,18-12+

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InChIKey: KMJWIBDYGUTEFB-WLJYFSRTSA-N

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Reference

PubChem CID: 46173191

CAS: 364368-18-3

Properties Information

Molecule Weight: 673.7630000000003

TPSA: 166.89

MolLogP: 4.500500000000005

Number of H-Donors: 5

Number of H-Acceptors: 9

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT011430 COc1cc(/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O>>COc1cc(/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/c2cc(O)c(O)c(OC)c2)C(=O)/C=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O RXN-11262
AKRT011501 COc1cc(/C=C/C(=O)[CoA])ccc1O.COc1cc(/C=C/C(=O)[CoA])ccc1O.COc1cc(/C=C/C(=O)[CoA])ccc1O.NCCCCNCCCN>>COc1cc(/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O RXN-11259
AKRT014591 C[SAH].C[SAH].C[SAH].O=C(/C=C/c1ccc(O)c(O)c1)NCCCCN(CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)/C=C/c1ccc(O)c(O)c1>>COc1cc(/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O RXN-11261