Compound ID	CDAMM01231
Common name	Butyl (S)-3-hydroxybutyrate glucoside
IUPAC name	butyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
Molecular formula	C₁₄H₂₆O₈

Experimental data

Retention time	11.48
Adduct	[M+H]+
Actual mz	323.167
Theoretical mz	323.17
Error	8.9
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6647

Identifiers and class information

Inchi key	YUPCLHHTUNDMAN-UHFFFAOYNA-N
Smiles	O=C(OCCCC)CC(OC1OC(CO)C(O)C(O)C1O)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0031694
KNApSAcK ID
FooDB ID	FDB008357
DrugBank ID
ChEBI ID
Pubchem Compound ID	76463851
PlantCyc ID
UNPD ID	UNPD37274
Coconut ID	CNP0422779
LipidMAPS ID	LMFA13010043
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	12
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	322.355
Computed dipole moment(dipole)	5.58
Total solvent accessible surface area (SASA)	572.373
Hydrophobic component of SASA (FOSA)	356.622
Hydrophilic component of SASA (FISA)	215.751
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1036.91
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	12.2
Free energy of solvation of dipole (dip^2/V)	0.0300316
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0426295
Globularity descriptor (glob)	0.86559
Predicted polarizability in cubic angstroms (QPpolrz)	27.638
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.334
Predicted octanol/gas partition coefficient (QPlogPoct)	21.543
Predicted water/gas partition coefficient (QPlogPw)	17.792
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.683
Predicted aqueous solubility (QPlogS)	-1.377
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.329
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.707
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	89.111
Predicted brain/blood partition coefficient (QPlogBB)	-2.079
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	36.254
Predicted skin permeability, log Kp (QPlogKp)	-4.344
PM3 calculated ionization potential (IP(ev))	10.407
PM3 calculated electron affinity (EA(eV))	-1.037
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.035
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	57.845
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)	136.013
Number of nitrogen and oxygen atoms (#NandO)	8
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
P16278	GLB1	Beta-galactosidase (by homology)	T73134	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
O60502	OGA	Bifunctional protein NCOAT	T19567	SEA
P16109	SELP	P-selectin	T10965	SEA
P14151	SELL	Leukocyte adhesion molecule-1	T60526	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P11717	IGF2R	Insulin-like growth factor II receptor	T59550	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T73134	DI0242	Lysosomal disease	[ICD-11: 5C56]	P16278	GLB1
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
T19567	DI0025	Alzheimer disease	[ICD-11: 8A20]	O60502	OGA
T19567	DI0331	Parkinsonism	[ICD-11: 8A00]	O60502	OGA
T10965	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P16109	SELP
T10965	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	P16109	SELP
T60526	DI0037	Asthma	[ICD-11: CA23]	P14151	SELL
T60526	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P14151	SELL
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T59550	DI0146	Fibrosis	[ICD-11: GA14-GC01]	P11717	IGF2R
T59550	DI0368	Sarcoidosis	[ICD-11: 4B20]	P11717	IGF2R
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1