Compound ID	CDAMM02836
Common name	Brassica napus non-fluorescent chlorophyll catabolite 3
IUPAC name	6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid
Molecular formula	C₃₄H₃₈N₄O₈

Experimental data

Retention time	13.35
Adduct	[M+H]+
Actual mz	631.275
Theoretical mz	631.276
Error	2.34
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9606

Identifiers and class information

Inchi key	YPLJVRLRZHFNIJ-UHFFFAOYNA-N
Smiles	O=CC=1NC(=C(C1C)CCO)CC=2NC3=C(C(=O)C(C(=O)O)C3C=4NC(=C(C4CCC(=O)O)C)CC5NC(=O)C(C=C)=C5C)C2C
Superclass	Organoheterocyclic compounds
Class	Tetrapyrroles and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0040917
KNApSAcK ID
FooDB ID	FDB020756
DrugBank ID
ChEBI ID
Pubchem Compound ID	100917761
PlantCyc ID
UNPD ID	UNPD229265
Coconut ID	CNP0204090
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	13
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	630.696
Computed dipole moment(dipole)	20.364
Total solvent accessible surface area (SASA)	899.576
Hydrophobic component of SASA (FOSA)	467.22
Hydrophilic component of SASA (FISA)	359.109
Pie component of the SASA (PISA)	73.248
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1829.35
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	11.2
Free energy of solvation of dipole (dip^2/V)	0.226698
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0304969
Globularity descriptor (glob)	0.804128
Predicted polarizability in cubic angstroms (QPpolrz)	59.409
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.393
Predicted octanol/gas partition coefficient (QPlogPoct)	38.614
Predicted water/gas partition coefficient (QPlogPw)	21.777
Predicted octanol/water partition coefficient (QPlogPo/w)	3.961
Predicted aqueous solubility (QPlogS)	-5.922
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.287
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.436
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.25
Predicted brain/blood partition coefficient (QPlogBB)	-3.923
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.102
Predicted skin permeability, log Kp (QPlogKp)	-6.632
PM3 calculated ionization potential (IP(ev))	9.338
PM3 calculated electron affinity (EA(eV))	0.791
Number of likely metabolic reactions (#metab)	13
Prediction of binding to human serum albumin (QPlogKhsa)	0.272
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0.479
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)	260.535
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’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
Q92887	CMOAT	Multidrug resistance-associated protein 2	T61792	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names