Compound ID	CDAMM01326
Common name	8-C-Glucosyl-(2\'-O-cinnamoyl)-7-O-methylaloediol A
IUPAC name	[2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-phenylprop-2-enoate
Molecular formula	C₂₉H₃₂O₁₁

Experimental data

Retention time	0.47
Adduct	[2M+K]+
Actual mz	1151.36
Theoretical mz	1151.35
Error	9.42
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7356

Identifiers and class information

Inchi key	HLFYJFSIVFUDFJ-MBYLOJIJNA-N
Smiles	O=C(OC1C(O)C(O)C(OC1C2=C(OC)C=C(C=3C(=O)C=C(OC32)C(O)C(O)C)C)CO)C=CC=4C=CC=CC4
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00042180
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162993505
PlantCyc ID
UNPD ID	UNPD27681
Coconut ID	CNP0266645
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	13
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	556.565
Computed dipole moment(dipole)	3.935
Total solvent accessible surface area (SASA)	840.521
Hydrophobic component of SASA (FOSA)	328.322
Hydrophilic component of SASA (FISA)	245.953
Pie component of the SASA (PISA)	266.246
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1613.97
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	15.45
Free energy of solvation of dipole (dip^2/V)	0.0095917
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0411022
Globularity descriptor (glob)	0.791675
Predicted polarizability in cubic angstroms (QPpolrz)	52.632
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.979
Predicted octanol/gas partition coefficient (QPlogPoct)	33.684
Predicted water/gas partition coefficient (QPlogPw)	24.899
Predicted octanol/water partition coefficient (QPlogPo/w)	1.234
Predicted aqueous solubility (QPlogS)	-4.04
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.214
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.173
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	46.082
Predicted brain/blood partition coefficient (QPlogBB)	-2.836
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	17.774
Predicted skin permeability, log Kp (QPlogKp)	-3.866
PM3 calculated ionization potential (IP(ev))	9.508
PM3 calculated electron affinity (EA(eV))	0.814
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.523
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	38.027
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)	172.735
Number of nitrogen and oxygen atoms (#NandO)	11
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
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
P14151	SELL	Leukocyte adhesion molecule-1	T60526	SEA
P09382	LGALS1	Galectin-1	T09544	SEA
P05231	IL6	Interleukin-6	T32578	SEA
Q15717	ELAVL1	ELAV-like protein 1	T78349	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
T60526	DI0037	Asthma	[ICD-11: CA23]	P14151	SELL
T60526	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P14151	SELL
T32578	DI0028	Anemia	[ICD-11: 3A00-3A9Z]	P05231	IL6