Compound ID	CDAMM00768
Common name	Abscisic alcohol 11-glucoside
IUPAC name	4-hydroxy-3,5,5-trimethyl-4-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]cyclohex-2-en-1-one
Molecular formula	C₂₁H₃₂O₈

Experimental data

Retention time	12.28
Adduct	[M+H]+
Actual mz	413.222
Theoretical mz	413.217
Error	11.19
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9891

Identifiers and class information

Inchi key	PMGQCIZHFNQTAO-YTEPGLGFNA-N
Smiles	O=C1C=C(C)C(O)(C=CC(=CCOC2OC(CO)C(O)C(O)C2O)C)C(C)(C)C1
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0039636
KNApSAcK ID
FooDB ID	FDB019264
DrugBank ID
ChEBI ID
Pubchem Compound ID	162879005
PlantCyc ID
UNPD ID	UNPD187005
Coconut ID	CNP0144528
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)	11
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	412.479
Computed dipole moment(dipole)	7.193
Total solvent accessible surface area (SASA)	630.245
Hydrophobic component of SASA (FOSA)	407.164
Hydrophilic component of SASA (FISA)	198.723
Pie component of the SASA (PISA)	24.357
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1238.43
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	12.95
Free energy of solvation of dipole (dip^2/V)	0.0417831
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0459458
Globularity descriptor (glob)	0.884921
Predicted polarizability in cubic angstroms (QPpolrz)	36.578
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.471
Predicted octanol/gas partition coefficient (QPlogPoct)	26.829
Predicted water/gas partition coefficient (QPlogPw)	20.405
Predicted octanol/water partition coefficient (QPlogPo/w)	0.26
Predicted aqueous solubility (QPlogS)	-2.174
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.719
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.51
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	129.243
Predicted brain/blood partition coefficient (QPlogBB)	-1.791
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	54.186
Predicted skin permeability, log Kp (QPlogKp)	-4.04
PM3 calculated ionization potential (IP(ev))	9.546
PM3 calculated electron affinity (EA(eV))	0.45
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.649
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	66.257
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)	143.733
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)	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
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	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
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
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1