Methyl pheophorbide a



Compound IDCDAMM02528
Common nameMethyl pheophorbide a
IUPAC namemethyl 16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-undecaene-3-carboxylate
Molecular formulaC36H38N4O5

Experimental data

Retention time26.23
Adduct[M+H]+
Actual mz607.292
Theoretical mz607.291
Error0.7
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.8016

Identifiers and class information

Inchi keyIWKYEJKHXKRZIJ-PIEZJCHHNA-N
SmilesO=C(OC)CCC1C2=NC(=CC=3NC(C=C4N=C(C=C5NC=6C(C(=O)C(C(=O)OC)C26)=C5C)C(=C4C)CC)=C(C=C)C3C)C1C
SuperclassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)4
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)13
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)606.72
Computed dipole moment(dipole)6.144
Total solvent accessible surface area (SASA)950.233
Hydrophobic component of SASA (FOSA)671.654
Hydrophilic component of SASA (FISA)146.802
Pie component of the SASA (PISA)131.777
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1843.68
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)8.25
Free energy of solvation of dipole (dip^2/V)0.0204763
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0086821
Globularity descriptor (glob)0.76523
Predicted polarizability in cubic angstroms (QPpolrz)60.541
Predicted hexadecane/gas partition coefficient (QPlogPC16)17.68
Predicted octanol/gas partition coefficient (QPlogPoct)26.141
Predicted water/gas partition coefficient (QPlogPw)10.624
Predicted octanol/water partition coefficient (QPlogPo/w)6.529
Predicted aqueous solubility (QPlogS)-8.254
Conformation-independent predicted aqueous solubility (CIQPlogS)-9.443
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.959
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)401.584
Predicted brain/blood partition coefficient (QPlogBB)-1.891
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)184.535
Predicted skin permeability, log Kp (QPlogKp)-2.513
PM3 calculated ionization potential (IP(ev))7.686
PM3 calculated electron affinity (EA(eV))1.696
Number of likely metabolic reactions (#metab)10
Prediction of binding to human serum albumin (QPlogKhsa)1.403
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)85.86
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)126.555
Number of nitrogen and oxygen atoms (#NandO)9
Number of violations of Lipinski’s rule of five (RuleOfFive)2
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P30536TSPOTranslocator protein (by homology)T75440SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T75440DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P30536TSPO
T75440DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P30536TSPO
T75440DI0214Insomnia[ICD-11: 7A00-7A0Z]P30536TSPO
T75440DI0216Intentional self-harm[ICD-11: PC91]P30536TSPO
T75440DI0271Mood/affect symptom[ICD-11: MB24]P30536TSPO
T75440DI0411Tonus and reflex abnormality[ICD-11: MB47]P30536TSPO

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