Compound ID	CDAMM00670
Common name	7-O-Ethylguaiacylglycerol
IUPAC name	3-ethoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
Molecular formula	C₁₂H₁₈O₅

Experimental data

Retention time	8.98
Adduct	[M+H]+
Actual mz	243.123
Theoretical mz	243.122
Error	4.62
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.9077

Identifiers and class information

Inchi key	AAOACSSPCZAJCZ-UHFFFAOYNA-N
Smiles	OC1=CC=C(C=C1OC)C(OCC)C(O)CO
Superclass	Benzenoids
Class	Phenols

Plant source

Piper retrofractum Vahl

External sources

HMDB ID
KNApSAcK ID	C00038323
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	44421292
PlantCyc ID
UNPD ID	UNPD152252
Coconut ID	CNP0244567
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	9
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	242.271
Computed dipole moment(dipole)	3.417
Total solvent accessible surface area (SASA)	499.81
Hydrophobic component of SASA (FOSA)	279.272
Hydrophilic component of SASA (FISA)	143.889
Pie component of the SASA (PISA)	76.65
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	844.92
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	6.6
Free energy of solvation of dipole (dip^2/V)	0.0138208
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0228717
Globularity descriptor (glob)	0.864776
Predicted polarizability in cubic angstroms (QPpolrz)	22.613
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.281
Predicted octanol/gas partition coefficient (QPlogPoct)	14.898
Predicted water/gas partition coefficient (QPlogPw)	11.331
Predicted octanol/water partition coefficient (QPlogPo/w)	0.802
Predicted aqueous solubility (QPlogS)	-1.849
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.056
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.086
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	427.958
Predicted brain/blood partition coefficient (QPlogBB)	-1.262
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	197.669
Predicted skin permeability, log Kp (QPlogKp)	-3.037
PM3 calculated ionization potential (IP(ev))	8.966
PM3 calculated electron affinity (EA(eV))	0.034
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.639
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.738
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)	80.166
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P05067	APP	Beta amyloid A4 protein	T87024	SEA
Q15125	EBP	Anti-estrogen binding site (AEBS)	T25317	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
Q7Z2W7	TRPM8	Transient receptor potential cation channel subfamily M member 8	T41955	SEA
P07550	ADRB2	Adrenergic receptor beta	T52522	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
Q09472	EP300	Histone acetyltransferase p300	T25956	SEA
P10636	MAPT	Microtubule-associated protein tau	T45593	SEA
Q04760	GLO1	Glyoxalase I	T88285	SEA
Q16236	NFE2L2	Nuclear factor erythroid 2-related factor 2	T88505	SEA
P01100	FOS	Proto-oncogene c-Fos	T28025	SEA
Q15717	ELAVL1	ELAV-like protein 1	T78349	SEA
O75751	EMTH	Organic cation transporter 3	T55948	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T87024	DI0025	Alzheimer disease	[ICD-11: 8A20]	P05067	APP
T87024	DI0122	Diagnostic imaging	[ICD-11: N.A.]	P05067	APP
T25317	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q15125	EBP
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T41955	DI0422	Upper respiratory tract disorder	[ICD-11: CA0Z]	Q7Z2W7	TRPM8
T52522	DI0037	Asthma	[ICD-11: CA23]	P07550	ADRB2
T52522	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P07550	ADRB2
T52522	DI0097	Conduction disorder	[ICD-11: BC63]	P07550	ADRB2
T52522	DI0344	Preterm labour/delivery	[ICD-11: JB00]	P07550	ADRB2
T52522	DI0387	Sleep-related breathing disorder	[ICD-11: 7A4Z]	P07550	ADRB2
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T25956	DI0346	Prostate cancer	[ICD-11: 2C82]	Q09472	EP300
T25956	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q09472	EP300
T45593	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P10636	MAPT
T45593	DI0025	Alzheimer disease	[ICD-11: 8A20]	P10636	MAPT
T45593	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	P10636	MAPT
T88285	DI0210	Influenza	[ICD-11: 1E30-1E32]	Q04760	GLO1
T88505	DI0038	Ataxic disorder	[ICD-11: 8A03]	Q16236	NFE2L2