Compound ID	CDAMM01831
Common name	Brandioside
IUPAC name	[5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular formula	C₃₇H₄₈O₂₀

Experimental data

Retention time	7.79
Adduct	[M+H]+
Actual mz	813.281
Theoretical mz	813.281
Error	0.46
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9545

Identifiers and class information

Inchi key	SAUVJZCYCNLQSI-RMKNXTFCNA-N
Smiles	O=C(OC1C(OCC2OC(C)C(O)C(O)C2O)OC(OCCC3=CC=C(O)C(O)=C3)C(OC(=O)C)C1OC4OC(C)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00029848
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163067438
PlantCyc ID
UNPD ID
Coconut ID	CNP0358923
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	13
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)	24
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	812.774
Computed dipole moment(dipole)	7.401
Total solvent accessible surface area (SASA)	1004.2
Hydrophobic component of SASA (FOSA)	446.515
Hydrophilic component of SASA (FISA)	365.837
Pie component of the SASA (PISA)	191.844
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2143.61
Number of hydrogen bond donors (donorHB)	10
Number of hydrogen bond acceptors (accptHB)	27.4
Free energy of solvation of dipole (dip^2/V)	0.02555
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0862843
Globularity descriptor (glob)	0.800651
Predicted polarizability in cubic angstroms (QPpolrz)	66.055
Predicted hexadecane/gas partition coefficient (QPlogPC16)	23.773
Predicted octanol/gas partition coefficient (QPlogPoct)	52.76
Predicted water/gas partition coefficient (QPlogPw)	42.27
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.543
Predicted aqueous solubility (QPlogS)	-1.602
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.006
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.673
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.363
Predicted brain/blood partition coefficient (QPlogBB)	-4.688
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.049
Predicted skin permeability, log Kp (QPlogKp)	-5.282
PM3 calculated ionization potential (IP(ev))	8.863
PM3 calculated electron affinity (EA(eV))	0.825
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-1.613
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)	317.901
Number of nitrogen and oxygen atoms (#NandO)	20
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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P02766	TTR	Transthyretin	T86462	SEA
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SwissTargetPrediction
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P08253	MMP2	Matrix metalloproteinase 2	T68251	SwissTargetPrediction
P39900	MMP12	Matrix metalloproteinase 12	T03500	SwissTargetPrediction
P60568	IL2	Interleukin-2	T61698	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T86462	DI0026	Amyloidosis	[ICD-11: 5D00]	P02766	TTR
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
T68251	DI0238	Lung cancer	[ICD-11: 2C25]	P08253	MMP2
T03500	DI0037	Asthma	[ICD-11: CA23]	P39900	MMP12
T03500	DI0238	Lung cancer	[ICD-11: 2C25]	P39900	MMP12
T03500	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P39900	MMP12
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A