Compound ID	CDAMM01314
Common name	Rubiarboside A
IUPAC name	9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,8,9,10,11,12-decahydro-1H-chrysene-1-carboxylic acid
Molecular formula	C₃₈H₆₂O₁₀

Experimental data

Retention time	0.3
Adduct	[M+Na]+
Actual mz	701.428
Theoretical mz	701.423
Error	7.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9406

Identifiers and class information

Inchi key	IIEZTQGGXCNWOJ-NZPVBGQYNA-N
Smiles	O=C(O)C1C(C)(CCC2(C3=C(CCC12C)C4(C)CC(OC(=O)C)C(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CC3)C)C(C)C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00046363
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162915465
PlantCyc ID
UNPD ID	UNPD12353
Coconut ID	CNP0175832
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	11
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	678.902
Computed dipole moment(dipole)	2.288
Total solvent accessible surface area (SASA)	933.482
Hydrophobic component of SASA (FOSA)	700.981
Hydrophilic component of SASA (FISA)	232.501
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1962.77
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	14.2
Free energy of solvation of dipole (dip^2/V)	0.0026671
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0340148
Globularity descriptor (glob)	0.812156
Predicted polarizability in cubic angstroms (QPpolrz)	65.333
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.78
Predicted octanol/gas partition coefficient (QPlogPoct)	37.221
Predicted water/gas partition coefficient (QPlogPw)	22.431
Predicted octanol/water partition coefficient (QPlogPo/w)	4.101
Predicted aqueous solubility (QPlogS)	-6.073
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.099
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.764
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	15.657
Predicted brain/blood partition coefficient (QPlogBB)	-2.449
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	7.038
Predicted skin permeability, log Kp (QPlogKp)	-4.748
PM3 calculated ionization potential (IP(ev))	9.209
PM3 calculated electron affinity (EA(eV))	-0.829
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.441
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	59.381
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)	168.219
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	3

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names