Summary

IMPPAT Phytochemical identifier: IMPHY001210

Phytochemical name: Methyl pheophorbide a

Synonymous chemical names:
methyl pheophorbide a

External chemical identifiers:
CID:10282338

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Chemical structure information

SMILES:
COC(=O)[C@@H]1C2=C3C(=C(C(=N3)/C=c/3[nH]/c(=Cc4[nH]c(/C=C/5N=C2[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4C=C)/c(c3CC)C)C)C1=O

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/h9,13-15,18,22,32,37-38H,1,10-12H2,2-8H3/b23-13-,24-14-,25-13-,26-15-,27-14-,28-15-,33-31-/t18-,22-,32+/m0/s1

InChIKey:
BDUAKLHVCJVMNM-FQCHGZAQSA-N

DeepSMILES:
COC=O)[C@@H]C=CC=CC=N5)/C=c[nH]/c=Cc[nH]c/C=CN=C%17[C@@H]CCC=O)OC)))))[C@@H]5C)))))))cC)c5C=C))))))))/cc5CC)))C)))))))C))C5=O

Functional groups:
COC(C)=O, cC(C)=C(c)C(C)=O, cC=C, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Cc2c3nc(cc4ccc(cc5ccc(cc6nc2C1=C6)[nH]5)[nH]4)CC3

Scaffold Graph/Node level:
OC1CC2C3CCC(CC4CCC(CC5CCC(CC6CC1C2N6)N5)N4)N3

Scaffold Graph level:
CC1CC2C3CCC(CC4CCC(CC5CCC(C5)CC5CC1C2C5)C4)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrapyrroles and derivatives

ClassyFire Subclass: Chlorins

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carbazole alkaloids

NP-Likeness score: 1.187

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Chemical structure download