Compound ID	CDAMM02284
Common name	Bn-NCC-2
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-4-methyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid
Molecular formula	C₄₀H₄₈N₄O₁₃

Experimental data

Retention time	15.28
Adduct	[M+H]+
Actual mz	793.33
Theoretical mz	793.329
Error	0.53
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2474

Identifiers and class information

Inchi key	KHUYAPOQDBVQNV-UHFFFAOYNA-N
Smiles	O=CC=1NC(=C(C1C)CCOC2OC(CO)C(O)C(O)C2O)CC=3NC4=C(C(=O)C(C(=O)O)C4C=5NC(=C(C5CCC(=O)O)C)CC6NC(=O)C(C=C)=C6C)C3C
Superclass	Organoheterocyclic compounds
Class	Tetrapyrroles and derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0038230
KNApSAcK ID
FooDB ID	FDB017475
DrugBank ID
ChEBI ID
Pubchem Compound ID	131752319
PlantCyc ID
UNPD ID
Coconut ID	CNP0136117
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	13
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)	19
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	792.838
Computed dipole moment(dipole)	17.671
Total solvent accessible surface area (SASA)	1037.03
Hydrophobic component of SASA (FOSA)	546.116
Hydrophilic component of SASA (FISA)	433.281
Pie component of the SASA (PISA)	57.629
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2204.51
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	19.7
Free energy of solvation of dipole (dip^2/V)	0.141644
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0569899
Globularity descriptor (glob)	0.789921
Predicted polarizability in cubic angstroms (QPpolrz)	70.421
Predicted hexadecane/gas partition coefficient (QPlogPC16)	23.694
Predicted octanol/gas partition coefficient (QPlogPoct)	50.523
Predicted water/gas partition coefficient (QPlogPw)	33.949
Predicted octanol/water partition coefficient (QPlogPo/w)	2.013
Predicted aqueous solubility (QPlogS)	-4.543
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.967
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.591
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.049
Predicted brain/blood partition coefficient (QPlogBB)	-5.211
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.018
Predicted skin permeability, log Kp (QPlogKp)	-7.478
PM3 calculated ionization potential (IP(ev))	9.435
PM3 calculated electron affinity (EA(eV))	0.94
Number of likely metabolic reactions (#metab)	16
Prediction of binding to human serum albumin (QPlogKhsa)	-0.572
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	329.641
Number of nitrogen and oxygen atoms (#NandO)	17
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
Q92887	CMOAT	Multidrug resistance-associated protein 2	T61792	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names