Compound ID	CDAMM02004
Common name	Fisetinidol-(4alpha->6\')-peltogynan-4alpha-ol
IUPAC name	1-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol
Molecular formula	C₃₁H₂₆O₁₁

Experimental data

Retention time	11.63
Adduct	[M+H]+
Actual mz	575.159
Theoretical mz	575.155
Error	7.17
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.0115

Identifiers and class information

Inchi key	RFCUPSAXFIFCRB-OJRFXIPHNA-N
Smiles	OC1=CC=C2C(OC3C=4C(=CC(O)=C(O)C4C5C6=CC=C(O)C=C6OC(C7=CC=C(O)C(O)=C7)C5O)COC3C2O)=C1
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00009164
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14540873
PlantCyc ID
UNPD ID	UNPD136302
Coconut ID	CNP0287884
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	574.54
Computed dipole moment(dipole)	6.433
Total solvent accessible surface area (SASA)	841.474
Hydrophobic component of SASA (FOSA)	98.07
Hydrophilic component of SASA (FISA)	365.842
Pie component of the SASA (PISA)	377.562
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1575.6
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	11.1
Free energy of solvation of dipole (dip^2/V)	0.0262646
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0373102
Globularity descriptor (glob)	0.778196
Predicted polarizability in cubic angstroms (QPpolrz)	55.371
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.044
Predicted octanol/gas partition coefficient (QPlogPoct)	37.741
Predicted water/gas partition coefficient (QPlogPw)	27.687
Predicted octanol/water partition coefficient (QPlogPo/w)	1.335
Predicted aqueous solubility (QPlogS)	-5.565
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.402
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.922
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.362
Predicted brain/blood partition coefficient (QPlogBB)	-3.946
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.049
Predicted skin permeability, log Kp (QPlogKp)	-6.164
PM3 calculated ionization potential (IP(ev))	8.83
PM3 calculated electron affinity (EA(eV))	0.232
Number of likely metabolic reactions (#metab)	14
Prediction of binding to human serum albumin (QPlogKhsa)	0.023
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	5.31
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)	188.862
Number of nitrogen and oxygen atoms (#NandO)	11
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
P20151	KLK2	Kallikrein 2	T01908	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P49763	PGF	Placenta growth factor	T70792	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T01908	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	P20151	KLK2
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T70792	DI0095	Colorectal cancer	[ICD-11: 2B91]	P49763	PGF
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD