Compound ID	CDAMM00213
Common name	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside]
IUPAC name	1-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-2-methylbutan-1-one
Molecular formula	C₂₂H₃₂O₁₃

Experimental data

Retention time	23.93
Adduct	[M+K]+
Actual mz	543.147
Theoretical mz	543.147
Error	0.99
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.7254

Identifiers and class information

Inchi key	MXXCYHQPSVRPOP-UHFFFAOYNA-N
Smiles	CCC(C)C(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O)O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0039930
KNApSAcK ID
FooDB ID	FDB019592
DrugBank ID
ChEBI ID
Pubchem Compound ID	73077146
PlantCyc ID
UNPD ID	UNPD77040
Coconut ID	CNP0200483
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	17
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	504.487
Computed dipole moment(dipole)	6.275
Total solvent accessible surface area (SASA)	740.769
Hydrophobic component of SASA (FOSA)	369.663
Hydrophilic component of SASA (FISA)	310.159
Pie component of the SASA (PISA)	60.947
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1413.92
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	17.6
Free energy of solvation of dipole (dip^2/V)	0.0278507
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0628606
Globularity descriptor (glob)	0.822428
Predicted polarizability in cubic angstroms (QPpolrz)	40.097
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.522
Predicted octanol/gas partition coefficient (QPlogPoct)	33.53
Predicted water/gas partition coefficient (QPlogPw)	27.864
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.438
Predicted aqueous solubility (QPlogS)	-1.744
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.882
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.696
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	11.341
Predicted brain/blood partition coefficient (QPlogBB)	-3.518
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3.905
Predicted skin permeability, log Kp (QPlogKp)	-5.389
PM3 calculated ionization potential (IP(ev))	9.405
PM3 calculated electron affinity (EA(eV))	0.176
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-1.274
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)	214.392
Number of nitrogen and oxygen atoms (#NandO)	13
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
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR