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COCONUT Compound

coproporphyrinogen III

CNP0085566.0 · C36H44N4O8 · View on COCONUT ↗

2D Structure

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Identifiers

Namecoproporphyrinogen III
IUPAC Name3-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
COCONUT IDCNP0085566.0
CAS2624-63-7
InChIKeyNIUVHXTXUXOFEB-UHFFFAOYSA-N
InChIInChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
SMILESCC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)N2)N5)N4)N3

Properties

Molecular FormulaC36H44N4O8
Molecular Weight660.77
Exact Mass660.31591
Log P (ALogP)4.98
TPSA212.36
H-Bond Donors / Acceptors8 / 4
Rotatable Bonds12
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.09
NP-likeness0.04

Classification

NP PathwayAlkaloids
NP Superclass
NP Class
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassTetrapyrroles and derivatives
Chemical SubclassMetallotetrapyrroles

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT

References (8)

  1. 10.1007/S11306-016-1051-4
  2. 10.1038/MSB.2011.65
  3. 10.1038/NBT.2488
  4. 10.1038/msb.2011.65
  5. 10.1038/nbt.2488
  6. 10.1089/ind.2013.0013
  7. 10.1248/CPB.55.1067
  8. 10.3390/IJMS19041049

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.