Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007909

Phytochemical name: Methyl pheophorbide a

Synonymous chemical names:
Methyl pheophorbide a, methyl pheophorbide a

External chemical identifiers:
CID:CID_135407639, Molport-051-861-176

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Chemical structure information

SMILES:
COC(=O)CC[C@H]1[C@H](C)/C/2=C/C3=N/C(=C\C4=N/C(=C\C5=C(C6=C([C@@H](/C(=C\1/N2)/C6=N5)C(=O)OC)O)C)/C(=C4C)CC)/C(=C3C)C=C

InChI:
InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/b25-13-,27-14-,28-15-,33-31-/t18-,22-,32+/m0/s1

InChIKey:
HUXSMOZWPXDRTN-ZGEUILFGSA-N

DeepSMILES:
COC=O)CC[C@H][C@H]C)/C=C/C=N/C=C\C=N/C=C\C=CC=C[C@@H]/C=C\%19/N\%18))/C5=N8)))C=O)OC))))O)))C))))/C=C5C))CC)))))))/C=C5C))C=C

Functional groups:
COC(C)=O, C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5\CC/C(=C/2)N5)C4=N3)C(C)=C1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=NC1=CC1=CC3=CCC(=C4CCC(=CC5=NC(=C2)C=C5)N4)C3=N1

Scaffold Graph/Node level:
C1CC2CC3CCC(N3)C3CCC4CC(CC5CCC(CC1N2)N5)NC43

Scaffold Graph level:
C1CC2CC1CC1CCC(C1)CC1CC3CCC(C4CCC(C2)C4)C3C1

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Chemical classification

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.628

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Chemical structure download