Compound ID	CDAMM00376
Common name	pyropheophorbide A
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
Molecular formula	C₃₃H₃₄N₄O₃

Experimental data

Retention time	55.538
Adduct	[M+H]+
Actual mz	535.269
Theoretical mz	535.27
Error	1.61
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.67

Identifiers and class information

Inchi key	RZECWDZMTHMQDD-CDIXLCFRSA-N
Smiles	O=C(O)CCC1C=2N=C(C=C3NC(=CC=4NC(C=C5N=C6C(C(=O)CC62)=C5C)=C(C4C)CC)C(C=C)=C3C)C1C
Superclass	Organoheterocyclic compounds
Class	Tetrapyrroles and derivatives

Plant source

Moeroris amara (Schumach. & Thonn.) R.W.Bouman

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	161456
PlantCyc ID
UNPD ID
Coconut ID
LipidMAPS ID
NANPDB ID	NANPDB_1003

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	12
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	534.657
Computed dipole moment(dipole)	7.387
Total solvent accessible surface area (SASA)	870.162
Hydrophobic component of SASA (FOSA)	550.716
Hydrophilic component of SASA (FISA)	175.63
Pie component of the SASA (PISA)	143.816
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1650.18
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	7.25
Free energy of solvation of dipole (dip^2/V)	0.0330679
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0144311
Globularity descriptor (glob)	0.776103
Predicted polarizability in cubic angstroms (QPpolrz)	53.554
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.606
Predicted octanol/gas partition coefficient (QPlogPoct)	26.411
Predicted water/gas partition coefficient (QPlogPw)	12.874
Predicted octanol/water partition coefficient (QPlogPo/w)	5.739
Predicted aqueous solubility (QPlogS)	-7.195
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.207
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.033
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	54.2
Predicted brain/blood partition coefficient (QPlogBB)	-2.104
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	26.939
Predicted skin permeability, log Kp (QPlogKp)	-3.098
PM3 calculated ionization potential (IP(ev))	7.563
PM3 calculated electron affinity (EA(eV))	1.586
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	0.87
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	65.668
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)	109.523
Number of nitrogen and oxygen atoms (#NandO)	7
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names