Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007910

Phytochemical name: pheophytin a

Synonymous chemical names:
Pheophytin A, pheophytin a

External chemical identifiers:
CID:CID_135398712, Molport-049-241-372

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Chemical structure information

SMILES:
COC(=O)[C@H]1C(=C2C3=NC(=C2C)/C=C/2\N=C(C(=C2CC)C)/C=C/2\N=C(/C=C/4\N/C(=C/1\3)/[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]4C)C(=C2C=C)C)O

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/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1

InChIKey:
FDHFJXKRMIVNCQ-JFFWSGLLSA-N

DeepSMILES:
COC=O)[C@H]C=CC=NC=C5C))/C=C\N=CC=C\5CC)))C))/C=C\N=C/C=C\N/C=C/%19\%16)/[C@@H]CCC=O)OC/C=C/CCC[C@@H]CCC[C@@H]CCCCC)C)))))C)))))C)))))\C))))))))[C@@H]\5C)))))))C=C\5C=C)))C))))))))))))))O

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, C/C=C(/C)C

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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

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrapyrroles and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Prenyl quinone meroterpenoids

NP-Likeness score: 0.875

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Chemical structure download