Compound ID	CDAMM01664
Common name	Herbacetin 8-(2\'\',3\'\',4\'\'-triacetylxyloside)
IUPAC name	[4,5-diacetyloxy-6-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxyoxan-3-yl] acetate
Molecular formula	C₂₆H₂₄O₁₄

Experimental data

Retention time	13.27
Adduct	[M+H]+
Actual mz	561.13
Theoretical mz	561.124
Error	10.38
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8586

Identifiers and class information

Inchi key	UUUFLHFLFWPUFF-FVHFBWIJNA-N
Smiles	O=C(OC1COC(OC2=C(O)C=C(O)C=3C(=O)C(O)=C(OC23)C=4C=CC(O)=CC4)C(OC(=O)C)C1OC(=O)C)C
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00005942
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74978532
PlantCyc ID
UNPD ID	UNPD2674
Coconut ID	CNP0113968
LipidMAPS ID	LMPK12113138
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	9
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	560.467
Computed dipole moment(dipole)	1.096
Total solvent accessible surface area (SASA)	755.702
Hydrophobic component of SASA (FOSA)	268.423
Hydrophilic component of SASA (FISA)	331.13
Pie component of the SASA (PISA)	156.149
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1493.46
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	12.95
Free energy of solvation of dipole (dip^2/V)	0.000805
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0296811
Globularity descriptor (glob)	0.836136
Predicted polarizability in cubic angstroms (QPpolrz)	49.327
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.087
Predicted octanol/gas partition coefficient (QPlogPoct)	28.688
Predicted water/gas partition coefficient (QPlogPw)	20.016
Predicted octanol/water partition coefficient (QPlogPo/w)	1.04
Predicted aqueous solubility (QPlogS)	-4.054
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.327
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.928
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	7.175
Predicted brain/blood partition coefficient (QPlogBB)	-3.137
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.381
Predicted skin permeability, log Kp (QPlogKp)	-6.208
PM3 calculated ionization potential (IP(ev))	8.738
PM3 calculated electron affinity (EA(eV))	0.751
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.16
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	22.434
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)	234.491
Number of nitrogen and oxygen atoms (#NandO)	14
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P33527	ABCC1	Multidrug resistance-associated protein 1	T11288	SEA
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
Q9NPH5	NOX4	NADPH oxidase 4	T29741	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P47989	XDH	Xanthine dehydrogenase	T40954	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
Q04760	GLO1	Glyoxalase I	T88285	SEA
Q9UNI1	CELA1	Elastase 1	T22839	SEA
Q9HC98	NEK6	Serine/threonine-protein kinase NEK6	T78992	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
Q15717	ELAVL1	ELAV-like protein 1	T78349	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T53378	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P22748	CA4
T53378	DI0166	Glaucoma	[ICD-11: 9C61]	P22748	CA4
T53378	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P22748	CA4
T11288	DI0167	Gout	[ICD-11: FA25]	P33527	ABCC1
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1
T29741	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q9NPH5	NOX4
T40954	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	P47989	XDH
T40954	DI0266	Mineral deficiency	[ICD-11: 5B5K]	P47989	XDH
T88285	DI0210	Influenza	[ICD-11: 1E30-1E32]	Q04760	GLO1
T22839	DI0024	Alpha-1-antitrypsin deficiency	[ICD-11: 5C5A]	Q9UNI1	CELA1
T22839	DI0065	Bronchitis	[ICD-11: CA20]	Q9UNI1	CELA1
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS