Molecule

Pyropheophorbide A

AlkaPlorer ID: AK023090

Synonym: None

IUPAC Name: 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

Structure

SMILES: C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4NC(=C5C)C=C4N=C(C=C1N2)C(C)=C4CC)[C@@H](CCC(=O)O)[C@@H]3C

InChI: InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/t17-,21-/m0/s1

InChIKey: IEGUQQKIFBYXLG-UWJYYQICSA-N

Reference

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Cryptocarya leucophylla	Cryptocarya	Lauraceae	Laurales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Polistes rothneyi	Polistes	Vespidae	Hymenoptera	Insecta	Arthropoda	Metazoa	Eukaryota
Thalictrum amurense	Thalictrum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Streptomyces triangulatus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Stelletta clavosa	Stelletta	Ancorinidae	Tetractinellida	Demospongiae	Porifera	Metazoa	Eukaryota
Exallage chrysotricha	Exallage	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Solanum pimpinellifolium	Solanum	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Hypericum scabrum	Hypericum	Hypericaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Syringa reticulata	Syringa	Oleaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 534.6600000000003

TPSA？: 111.73

MolLogP？: 7.406240000000006

Number of H-Donors: 3

Number of H-Acceptors: 4

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT001934	C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C>>C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C	RXN-13939
AKRT001937	C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C>>C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C	R08974
AKRT001938	C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C>>C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C.CO.O=C=O	None
AKRT001943	C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5c(=O)[c-]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C>>C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C	3.1.1.82-RXN