Compound ID	CDAMM01992
Common name	Moracenin C
IUPAC name	2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
Molecular formula	C₄₅H₄₄O₁₁

Experimental data

Retention time	25.08
Adduct	[M+H]+
Actual mz	761.295
Theoretical mz	761.295
Error	0.29
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	9.8213

Identifiers and class information

Inchi key	UUPCIQMERCEMQB-UGPYCMJXNA-N
Smiles	O=C1C2=C(O)C=C(O)C(=C2OC(C=3C=CC(O)=CC3O)=C1CC=C(C)C)C4C=C(C)CC(C(=O)C5=CC=C6OC(C)(C)CCC6=C5O)C4C7=CC=C(O)C=C7O
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00011345
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	5319884
PlantCyc ID
UNPD ID	UNPD105163
Coconut ID	CNP0192442
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)	11
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	760.836
Computed dipole moment(dipole)	7.262
Total solvent accessible surface area (SASA)	923.785
Hydrophobic component of SASA (FOSA)	461.819
Hydrophilic component of SASA (FISA)	230.594
Pie component of the SASA (PISA)	231.372
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2002.67
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	8.5
Free energy of solvation of dipole (dip^2/V)	0.0263348
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0205747
Globularity descriptor (glob)	0.831765
Predicted polarizability in cubic angstroms (QPpolrz)	69.139
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.545
Predicted octanol/gas partition coefficient (QPlogPoct)	36.301
Predicted water/gas partition coefficient (QPlogPw)	18.354
Predicted octanol/water partition coefficient (QPlogPo/w)	6.309
Predicted aqueous solubility (QPlogS)	-7.53
Conformation-independent predicted aqueous solubility (CIQPlogS)	-12.695
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.358
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	64.444
Predicted brain/blood partition coefficient (QPlogBB)	-2.322
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	25.54
Predicted skin permeability, log Kp (QPlogKp)	-3.898
PM3 calculated ionization potential (IP(ev))	8.79
PM3 calculated electron affinity (EA(eV))	0.411
Number of likely metabolic reactions (#metab)	16
Prediction of binding to human serum albumin (QPlogKhsa)	1.659
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	44.434
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)	198.084
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	4
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
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P14679	TYR	Tyrosinase	T97035	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR