Compound ID	CDAMM00426
Common name	N,N'-diacetylchitobiose
IUPAC name	N-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Molecular formula	C₁₆H₂₈N₂O₁₁

Experimental data

Retention time	7.39
Adduct	[M+H]+
Actual mz	425.171
Theoretical mz	425.176
Error	12.88
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3609

Identifiers and class information

Inchi key	CDOJPCSDOXYJJF-CBTAGEKQSA-N
Smiles	O=C(NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(=O)C)C1O)C
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Bacopa monnieri (L.) Pennell

External sources

HMDB ID	HMDB0062702
KNApSAcK ID
FooDB ID
DrugBank ID	DB03013
ChEBI ID	CHEBI:28681
Pubchem Compound ID	656440
PlantCyc ID	CHITOBIOSE
UNPD ID	UNPD21501
Coconut ID	CNP0189794
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)	0
Number of non-conjugated amide groups (#amide)	2
Number of rotatable bonds (#rotor)	12
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	424.404
Computed dipole moment(dipole)	9.721
Total solvent accessible surface area (SASA)	619.985
Hydrophobic component of SASA (FOSA)	343.48
Hydrophilic component of SASA (FISA)	276.505
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1166.68
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	20.3
Free energy of solvation of dipole (dip^2/V)	0.0809893
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0926103
Globularity descriptor (glob)	0.864473
Predicted polarizability in cubic angstroms (QPpolrz)	32.831
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.858
Predicted octanol/gas partition coefficient (QPlogPoct)	34.594
Predicted water/gas partition coefficient (QPlogPw)	35.227
Predicted octanol/water partition coefficient (QPlogPo/w)	-4.435
Predicted aqueous solubility (QPlogS)	-0.054
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.869
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.976
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	11.054
Predicted brain/blood partition coefficient (QPlogBB)	-2.626
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	8.642
Predicted skin permeability, log Kp (QPlogKp)	-5.463
PM3 calculated ionization potential (IP(ev))	9.692
PM3 calculated electron affinity (EA(eV))	-0.925
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-2.039
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)	41.492
Van der Waals surface area (PSA)	216.252
Number of nitrogen and oxygen atoms (#NandO)	13
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P16278	GLB1	Beta-galactosidase (by homology)	T73134	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
Q9BZP6	CHIA	Acidic mammalian chitinase (by homology)	T51597	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P52789	HK2	Hexokinase type II	T96685	SEA
P01112	HRAS	Transforming protein p21/H-Ras-1	T71081	SEA
P17931	LGALS3	Galectin-3	T72038	SwissTargetPrediction and SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	SEA
P09382	LGALS1	Galectin-1	T09544	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA
Q07108	CD69	Early activation antigen CD69	T48780	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T73134	DI0242	Lysosomal disease	[ICD-11: 5C56]	P16278	GLB1
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T96685	DI0133	Epidermal dysplasias	[ICD-11: EK90]	P52789	HK2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T95286	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P20916	MAG
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP