Compound ID	CDAMM00277
Common name	Pyrophaeophorbide a
IUPAC name	3-(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	55.402
Adduct	[M+H]+
Actual mz	535.268
Theoretical mz	535.27
Error	4.04
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.73

Identifiers and class information

Inchi key	HDXIQHTUNGFJIC-UHFFFAOYSA-N
Smiles	CCC1=C(C2=NC1=CC3=C(C4=C(CC(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)O)C)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Tribulus terrestris L.

Plumbago zeylanica Linn.

Baliospermum solanifolium (Burm.) Suresh

Phyllanthus urinaria L.

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0031150
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:48398
Pubchem Compound ID	3819540
PlantCyc ID	CPD-10296
UNPD ID	UNPD172170
Coconut ID
LipidMAPS ID
NANPDB ID

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)	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)	7.254
Total solvent accessible surface area (SASA)	868.932
Hydrophobic component of SASA (FOSA)	552.295
Hydrophilic component of SASA (FISA)	174.94
Pie component of the SASA (PISA)	141.697
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1648.49
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	7.25
Free energy of solvation of dipole (dip^2/V)	0.0319209
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0144515
Globularity descriptor (glob)	0.776671
Predicted polarizability in cubic angstroms (QPpolrz)	53.467
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.567
Predicted octanol/gas partition coefficient (QPlogPoct)	26.361
Predicted water/gas partition coefficient (QPlogPw)	12.852
Predicted octanol/water partition coefficient (QPlogPo/w)	5.731
Predicted aqueous solubility (QPlogS)	-7.174
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.207
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.014
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	55.023
Predicted brain/blood partition coefficient (QPlogBB)	-2.093
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	27.382
Predicted skin permeability, log Kp (QPlogKp)	-3.092
PM3 calculated ionization potential (IP(ev))	7.741
PM3 calculated electron affinity (EA(eV))	1.719
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	0.866
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	65.739
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)	109.525
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