Compound ID	CDAMM00181
Common name	Mundulone
IUPAC name	3-hydroxy-7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
Molecular formula	C₂₆H₂₆O₆

Experimental data

Retention time	49.45
Adduct	[M+H]+
Actual mz	435.18
Theoretical mz	435.18
Error	0.25
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5466

Identifiers and class information

Inchi key	KJTDZAHLWHEULN-UHFFFAOYNA-N
Smiles	CC1(C=CC2=C(O1)C=CC(=C2OC)C3=COC4=C(C3=O)C=C5CC(C(OC5=C4)(C)C)O)C
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID	C00009449
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	4587968
PlantCyc ID
UNPD ID	UNPD185391
Coconut ID	CNP0149946
LipidMAPS ID	LMPK12050079
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	434.488
Computed dipole moment(dipole)	6.284
Total solvent accessible surface area (SASA)	722.723
Hydrophobic component of SASA (FOSA)	406.382
Hydrophilic component of SASA (FISA)	73.25
Pie component of the SASA (PISA)	243.091
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1323.41
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.45
Free energy of solvation of dipole (dip^2/V)	0.0298431
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0089246
Globularity descriptor (glob)	0.806595
Predicted polarizability in cubic angstroms (QPpolrz)	47.204
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.997
Predicted octanol/gas partition coefficient (QPlogPoct)	20.785
Predicted water/gas partition coefficient (QPlogPw)	10.766
Predicted octanol/water partition coefficient (QPlogPo/w)	4.662
Predicted aqueous solubility (QPlogS)	-6.538
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.646
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.821
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2001.1
Predicted brain/blood partition coefficient (QPlogBB)	-0.368
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1047.1
Predicted skin permeability, log Kp (QPlogKp)	-1.725
PM3 calculated ionization potential (IP(ev))	8.792
PM3 calculated electron affinity (EA(eV))	0.421
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.809
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	76.362
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P60568	IL2	Interleukin-2	T61698	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2