Summary

IMPPAT Phytochemical identifier: IMPHY006424

Phytochemical name: Pheophytin A

Synonymous chemical names:
pheophytin a

External chemical identifiers:
CID:5459387

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Chemical structure information

SMILES:
COC(=O)[C@H]1C(=O)C2=C(C)/C/3=C/c4[nH]c(c(c4CC)C)/C=c/4[nH]/c(=CC5=N/C(=C/1C2=N3)/[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)[C@@H]5C)/c(C)c4C=C

InChI:
InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1

InChIKey:
DQVGVYRSVYCJRR-RCBXBCQGSA-N

DeepSMILES:
COC=O)[C@H]C=O)C=CC)/C=C/c[nH]ccc5CC)))C))/C=c[nH]/c=CC=N/C=C/%18C%17=N%16)))/[C@@H]CCC=O)OC/C=C/CCC[C@@H]CCC[C@@H]CCCCC)C)))))C)))))C)))))C))))))))[C@@H]5C)))))))/cC)c5C=C

Functional groups:
C/C=C(/C)C, 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-Likeness score: 1.267

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Chemical structure download