Compound ID	CDAMM01192
Common name	Zhebeininoside
IUPAC name	2-[(10,17-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-20-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₃₃H₅₅NO₈

Experimental data

Retention time	16.87
Adduct	[M+H]+
Actual mz	594.404
Theoretical mz	594.4
Error	6.27
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6537

Identifiers and class information

Inchi key	HRUKKZDXKJUOSO-UHFFFAOYNA-N
Smiles	OCC1OC(OC2CCC3(C)C(C2)C(O)CC4C5CCC6C(CN7CC(C)CCC7C6(O)C)C5CC43)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID
KNApSAcK ID	C00029263
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73656859
PlantCyc ID
UNPD ID	UNPD59949
Coconut ID	CNP0119982
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
Number of non-conjugated amine groups (#amine)	1
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)	9
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	593.799
Computed dipole moment(dipole)	5.438
Total solvent accessible surface area (SASA)	891.823
Hydrophobic component of SASA (FOSA)	675.45
Hydrophilic component of SASA (FISA)	216.373
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1776.63
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	14.65
Free energy of solvation of dipole (dip^2/V)	0.0166461
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0402378
Globularity descriptor (glob)	0.79546
Predicted polarizability in cubic angstroms (QPpolrz)	59.168
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.5
Predicted octanol/gas partition coefficient (QPlogPoct)	36.743
Predicted water/gas partition coefficient (QPlogPw)	24.57
Predicted octanol/water partition coefficient (QPlogPo/w)	1.712
Predicted aqueous solubility (QPlogS)	-4.374
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.066
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.568
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	21.925
Predicted brain/blood partition coefficient (QPlogBB)	-1.86
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	8.81
Predicted skin permeability, log Kp (QPlogKp)	-6.706
PM3 calculated ionization potential (IP(ev))	9.091
PM3 calculated electron affinity (EA(eV))	-1.922
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.111
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	35.055
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)	141.004
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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

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