Compound ID	CDAMM01769
Common name	Bn-NCC-1
IUPAC name	2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid
Molecular formula	C₃₇H₄₀N₄O₁₁

Experimental data

Retention time	12.74
Adduct	[M+H]+
Actual mz	717.278
Theoretical mz	717.276
Error	1.85
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0935

Identifiers and class information

Inchi key	GVQYIMKPSDOTAH-UHFFFAOYNA-N
Smiles	O=CC=1NC(=C(C1C)CCOC(=O)CC(=O)O)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

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

External sources

HMDB ID	HMDB0038229
KNApSAcK ID
FooDB ID	FDB017474
DrugBank ID
ChEBI ID
Pubchem Compound ID	131752318
PlantCyc ID
UNPD ID	UNPD21813
Coconut ID	CNP0302839
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)	3
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	15
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	716.743
Computed dipole moment(dipole)	10.105
Total solvent accessible surface area (SASA)	935.21
Hydrophobic component of SASA (FOSA)	443.024
Hydrophilic component of SASA (FISA)	432.781
Pie component of the SASA (PISA)	59.405
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1950.09
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	12.5
Free energy of solvation of dipole (dip^2/V)	0.0523649
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0298872
Globularity descriptor (glob)	0.807159
Predicted polarizability in cubic angstroms (QPpolrz)	62.824
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.554
Predicted octanol/gas partition coefficient (QPlogPoct)	37.027
Predicted water/gas partition coefficient (QPlogPw)	21.644
Predicted octanol/water partition coefficient (QPlogPo/w)	4.378
Predicted aqueous solubility (QPlogS)	-5.932
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.607
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.487
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.013
Predicted brain/blood partition coefficient (QPlogBB)	-4.769
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.005
Predicted skin permeability, log Kp (QPlogKp)	-7.846
PM3 calculated ionization potential (IP(ev))	9.191
PM3 calculated electron affinity (EA(eV))	0.415
Number of likely metabolic reactions (#metab)	13
Prediction of binding to human serum albumin (QPlogKhsa)	0.187
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)	310.472
Number of nitrogen and oxygen atoms (#NandO)	15
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
Q92887	CMOAT	Multidrug resistance-associated protein 2	T61792	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names