Compound ID	CDAMM01096
Common name	Assamicain A
IUPAC name	[5,7-dihydroxy-8-[2-(3,4,5-trihydroxybenzoyl)oxy-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Molecular formula	C₄₄H₃₆O₂₂

Experimental data

Retention time	0.5
Adduct	[M+H]+
Actual mz	917.179
Theoretical mz	917.177
Error	1.88
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9161

Identifiers and class information

Inchi key	SKYSKYXPHIEIOH-UHFFFAOYNA-N
Smiles	O=C(OC1CC2=C(O)C=C(O)C(=C2OC1C3=CC(O)=C(O)C(O)=C3)C(C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C5=CC(O)=C(O)C(O)=C5)CC=6C(O)=CC(O)=CC6O)C7=CC(O)=C(O)C(O)=C7
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0039719
KNApSAcK ID	C00008930
FooDB ID	FDB019355
DrugBank ID
ChEBI ID
Pubchem Compound ID	14284578
PlantCyc ID
UNPD ID	UNPD176913
Coconut ID	CNP0155034
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)	26
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	916.755
Computed dipole moment(dipole)	2.195
Total solvent accessible surface area (SASA)	1153.57
Hydrophobic component of SASA (FOSA)	32.949
Hydrophilic component of SASA (FISA)	729.98
Pie component of the SASA (PISA)	390.639
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2299.51
Number of hydrogen bond donors (donorHB)	17
Number of hydrogen bond acceptors (accptHB)	17.5
Free energy of solvation of dipole (dip^2/V)	0.0020959
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0625488
Globularity descriptor (glob)	0.730374
Predicted polarizability in cubic angstroms (QPpolrz)	72.908
Predicted hexadecane/gas partition coefficient (QPlogPC16)	31.716
Predicted octanol/gas partition coefficient (QPlogPoct)	61.33
Predicted water/gas partition coefficient (QPlogPw)	46.518
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.144
Predicted aqueous solubility (QPlogS)	-4.107
Conformation-independent predicted aqueous solubility (CIQPlogS)	-11.055
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.758
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.001
Predicted brain/blood partition coefficient (QPlogBB)	-10.127
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0
Predicted skin permeability, log Kp (QPlogKp)	-11.101
PM3 calculated ionization potential (IP(ev))	8.816
PM3 calculated electron affinity (EA(eV))	0.673
Number of likely metabolic reactions (#metab)	21
Prediction of binding to human serum albumin (QPlogKhsa)	-0.921
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)	422.662
Number of nitrogen and oxygen atoms (#NandO)	22
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
P05067	APP	Beta amyloid A4 protein	T87024	SwissTargetPrediction
Q14534	SQLE	Squalene monooxygenase (by homology)	T93344	SwissTargetPrediction
P05121	SERPINE1	Plasminogen activator inhibitor-1	T15556	SEA
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
Q13627	DYRK1A	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	T92803	SwissTargetPrediction
P50281	MMP14	Matrix metalloproteinase 14	T65019	SwissTargetPrediction
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SwissTargetPrediction and SEA
P22083	FUT4	Fucosyltransferase 4	T51146	SwissTargetPrediction
P42224	STAT1	Signal transducer and activator of transcription 1-alpha/beta	T64205	SwissTargetPrediction
P10636	MAPT	Microtubule-associated protein tau	T45593	SwissTargetPrediction
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T87024	DI0025	Alzheimer disease	[ICD-11: 8A20]	P05067	APP
T87024	DI0122	Diagnostic imaging	[ICD-11: N.A.]	P05067	APP
T93344	DI0118	Dermatophytosis	[ICD-11: 1F28]	Q14534	SQLE
T93344	DI0385	Skin fungal infection disorder	[ICD-11: EA60]	Q14534	SQLE
T15556	DI0037	Asthma	[ICD-11: CA23]	P05121	SERPINE1
T15556	DI0405	Thrombosis	[ICD-11: DB61-GB90]	P05121	SERPINE1
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1
T92803	DI0113	Cytomegaloviral disease	[ICD-11: 1D82]	Q13627	DYRK1A
T65019	DI0178	Hepatic fibrosis/cirrhosis	[ICD-11: DB93]	P50281	MMP14
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T51146	DI0441	Appendicitis	[ICD-11: DB10]	P22083	FUT4
T64205	DI0383	Skin and skin-structure infection	[ICD-11: 1F28-1G0Z]	P42224	STAT1
T45593	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P10636	MAPT
T45593	DI0025	Alzheimer disease	[ICD-11: 8A20]	P10636	MAPT
T45593	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	P10636	MAPT
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP