Compound ID	CDAMM01529
Common name	Isopropyl beta-D-glucoside
IUPAC name	2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
Molecular formula	C₉H₁₈O₆

Experimental data

Retention time	12.72
Adduct	[M+H]+
Actual mz	223.12
Theoretical mz	223.117
Error	10.42
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2854

Identifiers and class information

Inchi key	UOEFDXYUEPHESS-UHFFFAOYNA-N
Smiles	OCC1OC(OC(C)C)C(O)C(O)C1O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

External sources

HMDB ID	HMDB0032705
KNApSAcK ID	C00030543
FooDB ID	FDB010666
DrugBank ID
ChEBI ID	CHEBI:70481
Pubchem Compound ID	15613266
PlantCyc ID
UNPD ID	UNPD55781
Coconut ID	CNP0245759
LipidMAPS ID
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)	7
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	222.238
Computed dipole moment(dipole)	4.491
Total solvent accessible surface area (SASA)	444.85
Hydrophobic component of SASA (FOSA)	276.825
Hydrophilic component of SASA (FISA)	168.025
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	742.018
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	10.2
Free energy of solvation of dipole (dip^2/V)	0.0271788
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0458582
Globularity descriptor (glob)	0.891035
Predicted polarizability in cubic angstroms (QPpolrz)	19.047
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.269
Predicted octanol/gas partition coefficient (QPlogPoct)	17.343
Predicted water/gas partition coefficient (QPlogPw)	16.294
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.16
Predicted aqueous solubility (QPlogS)	-1.144
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.526
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.295
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	252.648
Predicted brain/blood partition coefficient (QPlogBB)	-1.269
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	111.825
Predicted skin permeability, log Kp (QPlogKp)	-3.944
PM3 calculated ionization potential (IP(ev))	10.319
PM3 calculated electron affinity (EA(eV))	-2.048
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-1.003
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	63.156
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)	100.22
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
P00915	CA1	Carbonic anhydrase I	T13201	SEA
P16278	GLB1	Beta-galactosidase (by homology)	T73134	SEA
P32320	CDA	Cytidine deaminase (by homology)	T79027	SEA
P00813	ADA	Adenosine deaminase	T03661	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
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
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
Q15391	P2RY14	Purinergic receptor P2Y14	T16555	SEA
P05231	IL6	Interleukin-6	T32578	SEA
P11717	IGF2R	Insulin-like growth factor II receptor	T59550	SEA
Q07108	CD69	Early activation antigen CD69	T48780	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
T13201	DI0166	Glaucoma	[ICD-11: 9C61]	P00915	CA1
T13201	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00915	CA1
T73134	DI0242	Lysosomal disease	[ICD-11: 5C56]	P16278	GLB1
T79027	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P32320	CDA
T03661	DI0016	Adaptive immunity immunodeficiency	[ICD-11: 4A01]	P00813	ADA
T03661	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P00813	ADA
T03661	DI0249	Mature B-cell leukaemia	[ICD-11: 2A82]	P00813	ADA
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
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
T32578	DI0028	Anemia	[ICD-11: 3A00-3A9Z]	P05231	IL6
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