Compound ID	CDAMM02631
Common name	Blumenol C glucoside
IUPAC name	3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
Molecular formula	C₁₉H₃₂O₇

Experimental data

Retention time	5.42
Adduct	[M+H]+
Actual mz	373.227
Theoretical mz	373.222
Error	12.93
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7817

Identifiers and class information

Inchi key	NYLNHNDMNOPWAZ-UHFFFAOYNA-N
Smiles	O=C1C=C(C)C(CCC(OC2OC(CO)C(O)C(O)C2O)C)C(C)(C)C1
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0040668
KNApSAcK ID	C00032794
FooDB ID	FDB020465
DrugBank ID
ChEBI ID
Pubchem Compound ID	14135394
PlantCyc ID
UNPD ID	UNPD11219
Coconut ID	CNP0212324
LipidMAPS ID
NANPDB ID	NANPDB_42

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)	10
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	372.458
Computed dipole moment(dipole)	4.305
Total solvent accessible surface area (SASA)	618.025
Hydrophobic component of SASA (FOSA)	398.86
Hydrophilic component of SASA (FISA)	202.504
Pie component of the SASA (PISA)	16.661
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1174.51
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	12.2
Free energy of solvation of dipole (dip^2/V)	0.0157773
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0394806
Globularity descriptor (glob)	0.871091
Predicted polarizability in cubic angstroms (QPpolrz)	34.588
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.628
Predicted octanol/gas partition coefficient (QPlogPoct)	23.879
Predicted water/gas partition coefficient (QPlogPw)	18.367
Predicted octanol/water partition coefficient (QPlogPo/w)	0.186
Predicted aqueous solubility (QPlogS)	-2.253
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.308
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.697
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	119.002
Predicted brain/blood partition coefficient (QPlogBB)	-1.818
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	49.56
Predicted skin permeability, log Kp (QPlogKp)	-4.233
PM3 calculated ionization potential (IP(ev))	10.166
PM3 calculated electron affinity (EA(eV))	0.25
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.687
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	65.183
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)	128.136
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
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
P16109	SELP	P-selectin	T10965	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	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
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T10965	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P16109	SELP
T10965	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	P16109	SELP
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
T63196	DI0242	Lysosomal disease	[ICD-11: 5C56]	P06865	HEXA
T63197	DI0242	Lysosomal disease	[ICD-11: 5C56]	P07686	HEXB
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1