Compound ID	CDAMM01395
Common name	Protoporphyrinogen IX
IUPAC name	3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
Molecular formula	C₃₄H₄₀N₄O₄

Experimental data

Retention time	4.2
Adduct	[M+H]+
Actual mz	569.315
Theoretical mz	569.312
Error	5.49
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.592

Identifiers and class information

Inchi key	UHSGPDMIQQYNAX-UHFFFAOYSA-N
Smiles	O=C(O)CCC1=C2NC(=C1C)CC=3NC(=C(C3C=C)C)CC=4NC(=C(C4C=C)C)CC=5NC(=C(C5C)CCC(=O)O)C2
Superclass	Organoheterocyclic compounds
Class	Tetrapyrroles and derivatives

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0001097
KNApSAcK ID	C00007371
FooDB ID	FDB022425
DrugBank ID
ChEBI ID	CHEBI:15435
Pubchem Compound ID	121893
PlantCyc ID	PROTOPORPHYRINOGEN
UNPD ID
Coconut ID	CNP0085587
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	16
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	568.714
Computed dipole moment(dipole)	11.594
Total solvent accessible surface area (SASA)	924.869
Hydrophobic component of SASA (FOSA)	574.867
Hydrophilic component of SASA (FISA)	234.643
Pie component of the SASA (PISA)	115.359
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1788.92
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0751418
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0105939
Globularity descriptor (glob)	0.770571
Predicted polarizability in cubic angstroms (QPpolrz)	56.267
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.782
Predicted octanol/gas partition coefficient (QPlogPoct)	30.686
Predicted water/gas partition coefficient (QPlogPw)	13.524
Predicted octanol/water partition coefficient (QPlogPo/w)	7.231
Predicted aqueous solubility (QPlogS)	-7.694
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.68
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.18
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.784
Predicted brain/blood partition coefficient (QPlogBB)	-3.035
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.929
Predicted skin permeability, log Kp (QPlogKp)	-3.901
PM3 calculated ionization potential (IP(ev))	8.95
PM3 calculated electron affinity (EA(eV))	-0.215
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	1.09
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	40.754
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)	148.931
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	3

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
Q92887	CMOAT	Multidrug resistance-associated protein 2	T61792	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names