Compound ID	CDAMM02025
Common name	Sanggenon E
IUPAC name	2-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
Molecular formula	C₄₅H₄₄O₁₂

Experimental data

Retention time	19.42
Adduct	[M+H]+
Actual mz	777.29
Theoretical mz	777.29
Error	0.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2757

Identifiers and class information

Inchi key	CUJJTBMGUHNKPO-GXQCSOQPNA-N
Smiles	O=C(C1=CC=C(O)C(=C1O)CC=C(C)C)C2C(C=C(C)CC2C3=CC=C(O)C=C3O)C4=C(O)C=C5OC6(O)C7=CC=C(O)C=C7OC6(C(=O)C5=C4O)CC=C(C)C
Superclass	Phenylpropanoids and polyketides
Class	Diarylheptanoids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00008106
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73810585
PlantCyc ID
UNPD ID	UNPD27715
Coconut ID	CNP0280097
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	14
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	776.835
Computed dipole moment(dipole)	4.236
Total solvent accessible surface area (SASA)	1026.61
Hydrophobic component of SASA (FOSA)	450.928
Hydrophilic component of SASA (FISA)	286.091
Pie component of the SASA (PISA)	289.591
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2114.37
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	9.5
Free energy of solvation of dipole (dip^2/V)	0.0084877
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.022667
Globularity descriptor (glob)	0.776033
Predicted polarizability in cubic angstroms (QPpolrz)	72.239
Predicted hexadecane/gas partition coefficient (QPlogPC16)	23.067
Predicted octanol/gas partition coefficient (QPlogPoct)	39.136
Predicted water/gas partition coefficient (QPlogPw)	21.163
Predicted octanol/water partition coefficient (QPlogPo/w)	6.028
Predicted aqueous solubility (QPlogS)	-8.274
Conformation-independent predicted aqueous solubility (CIQPlogS)	-12.372
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.537
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	19.182
Predicted brain/blood partition coefficient (QPlogBB)	-3.447
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.892
Predicted skin permeability, log Kp (QPlogKp)	-4.428
PM3 calculated ionization potential (IP(ev))	8.954
PM3 calculated electron affinity (EA(eV))	0.562
Number of likely metabolic reactions (#metab)	18
Prediction of binding to human serum albumin (QPlogKhsa)	1.494
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	33.368
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)	214.489
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	4
Number of violations of Jorgensen’s rule of three (RuleOfThree)	3

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction
P14679	TYR	Tyrosinase	T97035	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR