Compound ID	CDAMM01451
Common name	Hexyl glucoside
IUPAC name	2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₁₂H₂₄O₆

Experimental data

Retention time	10.33
Adduct	[M+K]+
Actual mz	303.121
Theoretical mz	303.12
Error	1.79
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.346

Identifiers and class information

Inchi key	JVAZJLFFSJARQM-UHFFFAOYNA-N
Smiles	OCC1OC(OCCCCCC)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0031688
KNApSAcK ID	C00030817
FooDB ID	FDB008351
DrugBank ID	DB04141
ChEBI ID
Pubchem Compound ID	4462283
PlantCyc ID
UNPD ID	UNPD134153
Coconut ID	CNP0255362
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	264.318
Computed dipole moment(dipole)	6.206
Total solvent accessible surface area (SASA)	561.92
Hydrophobic component of SASA (FOSA)	390.593
Hydrophilic component of SASA (FISA)	171.327
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	939.664
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	10.2
Free energy of solvation of dipole (dip^2/V)	0.0409927
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0363041
Globularity descriptor (glob)	0.825669
Predicted polarizability in cubic angstroms (QPpolrz)	24.388
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.954
Predicted octanol/gas partition coefficient (QPlogPoct)	19.131
Predicted water/gas partition coefficient (QPlogPw)	15.716
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.317
Predicted aqueous solubility (QPlogS)	-1.757
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.061
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.353
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	235.076
Predicted brain/blood partition coefficient (QPlogBB)	-1.775
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	103.443
Predicted skin permeability, log Kp (QPlogKp)	-3.621
PM3 calculated ionization potential (IP(ev))	10.524
PM3 calculated electron affinity (EA(eV))	-1.974
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-1.014
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	67.531
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)	102.842
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P16278	GLB1	Beta-galactosidase (by homology)	T73134	SEA
P10253	GAA	Lysosomal alpha-glucosidase (by homology)	T31514	SEA
P32320	CDA	Cytidine deaminase (by homology)	T79027	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
Q9Y251	HPSE	Heparanase	T47623	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
P16455	MGMT	6-O-methylguanine-DNA methyltransferase	T24587	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P06865	HEXA	Beta-hexosaminidase subunit alpha	T63196	SEA
P07686	HEXB	Beta-N-acetyl-D-hexosaminidase-A/B	T63197	SEA
O00142	TK2	Thymidine kinase, mitochondrial	T22976	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P11717	IGF2R	Insulin-like growth factor II receptor	T59550	SEA
Q9UMJ8	GBA1	Lysosomal acid glucosylceramidase	T63243	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	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
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T73134	DI0242	Lysosomal disease	[ICD-11: 5C56]	P16278	GLB1
T31514	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P10253	GAA
T79027	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P32320	CDA
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
T47623	DI0020	African trypanosomiasis	[ICD-11: 1F51]	Q9Y251	HPSE
T47623	DI0310	Ocular disease	[ICD-11: N.A.]	Q9Y251	HPSE
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
T24587	DI0369	Sarcoma	[ICD-11: 2A60-2C35]	P16455	MGMT
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
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T63196	DI0242	Lysosomal disease	[ICD-11: 5C56]	P06865	HEXA
T63197	DI0242	Lysosomal disease	[ICD-11: 5C56]	P07686	HEXB
T22976	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	O00142	TK2
T59550	DI0146	Fibrosis	[ICD-11: GA14-GC01]	P11717	IGF2R
T59550	DI0368	Sarcoidosis	[ICD-11: 4B20]	P11717	IGF2R
T63243	DI0242	Lysosomal disease	[ICD-11: 5C56]	Q9UMJ8	GBA1
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1