Compound ID	CDAMM01099
Common name	Taxillusin
IUPAC name	[6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Molecular formula	C₂₈H₂₆O₁₆

Experimental data

Retention time	0.29
Adduct	[M+H]+
Actual mz	619.138
Theoretical mz	619.129
Error	14.74
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8329

Identifiers and class information

Inchi key	XUJNKPZDIVKHBE-WLGKWUJBNA-N
Smiles	O=C(OCC1OC(OC2C(=O)C=3C(O)=CC(O)=CC3OC2C4=CC=C(O)C(O)=C4)C(O)C(O)C1O)C5=CC(O)=C(O)C(O)=C5
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00008702
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14406831
PlantCyc ID
UNPD ID	UNPD1300
Coconut ID	CNP0217041
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	15
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	618.504
Computed dipole moment(dipole)	4.767
Total solvent accessible surface area (SASA)	883.784
Hydrophobic component of SASA (FOSA)	106.49
Hydrophilic component of SASA (FISA)	521.214
Pie component of the SASA (PISA)	256.079
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1643.8
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	17.5
Free energy of solvation of dipole (dip^2/V)	0.0138222
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0594037
Globularity descriptor (glob)	0.76217
Predicted polarizability in cubic angstroms (QPpolrz)	52.445
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.263
Predicted octanol/gas partition coefficient (QPlogPoct)	41.732
Predicted water/gas partition coefficient (QPlogPw)	34.243
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.875
Predicted aqueous solubility (QPlogS)	-3.683
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.544
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.602
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.113
Predicted brain/blood partition coefficient (QPlogBB)	-6.322
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.027
Predicted skin permeability, log Kp (QPlogKp)	-8.783
PM3 calculated ionization potential (IP(ev))	9.097
PM3 calculated electron affinity (EA(eV))	0.598
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-1.015
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)	294.944
Number of nitrogen and oxygen atoms (#NandO)	16
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
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P05121	SERPINE1	Plasminogen activator inhibitor-1	T15556	SEA
P20151	KLK2	Kallikrein 2	T01908	SEA
P01112	HRAS	Transforming protein p21/H-Ras-1	T71081	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P63316	TNNC1	Troponin, cardiac muscle	T12966	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA
P19429	TNNI3	Cardiac troponin I	T20186	SEA
P45379	TNNT2	Cardiac muscle troponin T	T05887	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
T15556	DI0037	Asthma	[ICD-11: CA23]	P05121	SERPINE1
T15556	DI0405	Thrombosis	[ICD-11: DB61-GB90]	P05121	SERPINE1
T01908	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	P20151	KLK2
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
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T12966	DI0006	Acquired cutaneous blood vessel malformation	[ICD-11: EF20]	P63316	TNNC1
T12966	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P63316	TNNC1
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP