Compound ID	CDAMM00711
Common name	Torachrysone 8-beta-gentiobioside
IUPAC name	1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
Molecular formula	C₂₆H₃₄O₁₄

Experimental data

Retention time	9.89
Adduct	[M+H]+
Actual mz	571.209
Theoretical mz	571.202
Error	11.77
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5312

Identifiers and class information

Inchi key	XCIHPNCERQKEMU-UHFFFAOYNA-N
Smiles	O=C(C1=C(O)C=2C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)=CC(OC)=CC2C=C1C)C
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0034613
KNApSAcK ID
FooDB ID	FDB013131
DrugBank ID
ChEBI ID
Pubchem Compound ID	78195599
PlantCyc ID
UNPD ID	UNPD111419
Coconut ID	CNP0170088
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)	16
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	570.546
Computed dipole moment(dipole)	3.782
Total solvent accessible surface area (SASA)	855.703
Hydrophobic component of SASA (FOSA)	436.164
Hydrophilic component of SASA (FISA)	328.678
Pie component of the SASA (PISA)	90.861
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1606.7
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	20.25
Free energy of solvation of dipole (dip^2/V)	0.0089044
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0626111
Globularity descriptor (glob)	0.775293
Predicted polarizability in cubic angstroms (QPpolrz)	48.74
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.837
Predicted octanol/gas partition coefficient (QPlogPoct)	37.746
Predicted water/gas partition coefficient (QPlogPw)	31.301
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.575
Predicted aqueous solubility (QPlogS)	-2.672
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.33
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.601
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	7.569
Predicted brain/blood partition coefficient (QPlogBB)	-4.046
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.523
Predicted skin permeability, log Kp (QPlogKp)	-5.721
PM3 calculated ionization potential (IP(ev))	8.285
PM3 calculated electron affinity (EA(eV))	0.684
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-1.392
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)	228.315
Number of nitrogen and oxygen atoms (#NandO)	14
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
P34913	EPHX2	Epoxide hydratase	T35734	SwissTargetPrediction
P60568	IL2	Interleukin-2	T61698	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SwissTargetPrediction and SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P09382	LGALS1	Galectin-1	T09544	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P05231	IL6	Interleukin-6	T32578	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T35734	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P34913	EPHX2
T35734	DI0190	Hypertension	[ICD-11: BA00-BA04]	P34913	EPHX2
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T32578	DI0028	Anemia	[ICD-11: 3A00-3A9Z]	P05231	IL6
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1