Compound ID	CDAMM01641
Common name	Itoside J
IUPAC name	[2-[6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 1-hydroxy-5-[[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]-6-oxocyclohex-2-ene-1-carboxylate
Molecular formula	C₄₀H₄₂O₁₉

Experimental data

Retention time	6.46
Adduct	[M+H]+
Actual mz	827.232
Theoretical mz	827.239
Error	8.55
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1317

Identifiers and class information

Inchi key	VJDJBHKKFHYOAP-PEFXGDRSNA-N
Smiles	O=C(OCC1OC(OC2=CC=C(O)C=C2COC(=O)C3(O)C=CCC(=CC4=CC(O)=CC=C4OC5OC(CO)C(O)C(O)C5O)C3=O)C(O)C(O)C1O)C=6C=CC=CC6
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00039469
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74342659
PlantCyc ID
UNPD ID	UNPD97234
Coconut ID	CNP0332070
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	14
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)	0
Number of rotatable bonds (#rotor)	23
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	826.76
Computed dipole moment(dipole)	6.544
Total solvent accessible surface area (SASA)	1177.36
Hydrophobic component of SASA (FOSA)	266.046
Hydrophilic component of SASA (FISA)	468.794
Pie component of the SASA (PISA)	442.519
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2286.39
Number of hydrogen bond donors (donorHB)	10
Number of hydrogen bond acceptors (accptHB)	25.05
Free energy of solvation of dipole (dip^2/V)	0.0187297
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.067282
Globularity descriptor (glob)	0.712891
Predicted polarizability in cubic angstroms (QPpolrz)	74.805
Predicted hexadecane/gas partition coefficient (QPlogPC16)	28.904
Predicted octanol/gas partition coefficient (QPlogPoct)	54.861
Predicted water/gas partition coefficient (QPlogPw)	42.998
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.729
Predicted aqueous solubility (QPlogS)	-4.377
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.682
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-8.288
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.355
Predicted brain/blood partition coefficient (QPlogBB)	-6.972
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.092
Predicted skin permeability, log Kp (QPlogKp)	-6.392
PM3 calculated ionization potential (IP(ev))	8.866
PM3 calculated electron affinity (EA(eV))	0.622
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-1.352
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)	325.72
Number of nitrogen and oxygen atoms (#NandO)	19
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™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
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SwissTargetPrediction and SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SwissTargetPrediction and SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SwissTargetPrediction and SEA
Q9Y251	HPSE	Heparanase	T47623	SwissTargetPrediction
P16109	SELP	P-selectin	T10965	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	SEA
P09382	LGALS1	Galectin-1	T09544	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T47623	DI0020	African trypanosomiasis	[ICD-11: 1F51]	Q9Y251	HPSE
T47623	DI0310	Ocular disease	[ICD-11: N.A.]	Q9Y251	HPSE
T10965	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P16109	SELP
T10965	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	P16109	SELP
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
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
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1