Compound ID	CDAMM00930
Common name	10-Hydroxyoleuropein
IUPAC name	methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Molecular formula	C₂₅H₃₂O₁₄

Experimental data

Retention time	0.27
Adduct	[M+Na]+
Actual mz	579.168
Theoretical mz	579.168
Error	0.03
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5663

Identifiers and class information

Inchi key	JCWFMPVGIIRRRG-IMYOZKAGNA-N
Smiles	O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCO)C1CC(=O)OCCC3=CC=C(O)C(O)=C3
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00010786
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	78410094
PlantCyc ID
UNPD ID	UNPD28964
Coconut ID	CNP0141902
LipidMAPS ID
NANPDB ID	NANPDB_3134

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	556.519
Computed dipole moment(dipole)	4.539
Total solvent accessible surface area (SASA)	860.235
Hydrophobic component of SASA (FOSA)	355.646
Hydrophilic component of SASA (FISA)	356.826
Pie component of the SASA (PISA)	147.763
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1594.48
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	19.1
Free energy of solvation of dipole (dip^2/V)	0.0129184
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0587442
Globularity descriptor (glob)	0.767292
Predicted polarizability in cubic angstroms (QPpolrz)	48.153
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.391
Predicted octanol/gas partition coefficient (QPlogPoct)	37.124
Predicted water/gas partition coefficient (QPlogPw)	30.537
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.394
Predicted aqueous solubility (QPlogS)	-2.811
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.444
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.002
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4.094
Predicted brain/blood partition coefficient (QPlogBB)	-4.502
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.298
Predicted skin permeability, log Kp (QPlogKp)	-5.943
PM3 calculated ionization potential (IP(ev))	9.016
PM3 calculated electron affinity (EA(eV))	-0.063
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-1.33
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)	238.642
Number of nitrogen and oxygen atoms (#NandO)	14
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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P01112	HRAS	Transforming protein p21/H-Ras-1	T71081	SEA
P60568	IL2	Interleukin-2	T61698	SwissTargetPrediction and SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	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
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
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
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T95286	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P20916	MAG