Compound ID	CDAMM01033
Common name	3-Epipapyriferic acid
IUPAC name	3-[[12-acetyloxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
Molecular formula	C₃₅H₅₆O₈

Experimental data

Retention time	38.76
Adduct	[M+H]+
Actual mz	605.408
Theoretical mz	605.405
Error	4
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.47

Identifiers and class information

Inchi key	RLVAVWQAAQFUOP-UHFFFAOYNA-N
Smiles	O=C(OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C4(C)CCC(C14)C5(OC(CC5)C(O)(C)C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID	HMDB0040498
KNApSAcK ID	C00003752
FooDB ID	FDB020261
DrugBank ID
ChEBI ID	CHEBI:7919
Pubchem Compound ID	588518
PlantCyc ID
UNPD ID	UNPD14182
Coconut ID	CNP0129661
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	6
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	604.823
Computed dipole moment(dipole)	3.062
Total solvent accessible surface area (SASA)	853.694
Hydrophobic component of SASA (FOSA)	685.247
Hydrophilic component of SASA (FISA)	168.447
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1782.06
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.5
Free energy of solvation of dipole (dip^2/V)	0.0052621
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.007614
Globularity descriptor (glob)	0.832678
Predicted polarizability in cubic angstroms (QPpolrz)	61.311
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.805
Predicted octanol/gas partition coefficient (QPlogPoct)	25.732
Predicted water/gas partition coefficient (QPlogPw)	9.463
Predicted octanol/water partition coefficient (QPlogPo/w)	7.143
Predicted aqueous solubility (QPlogS)	-8.374
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.918
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.432
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	63.404
Predicted brain/blood partition coefficient (QPlogBB)	-1.418
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	31.917
Predicted skin permeability, log Kp (QPlogKp)	-4.048
PM3 calculated ionization potential (IP(ev))	10.236
PM3 calculated electron affinity (EA(eV))	-0.324
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	1.782
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	75.109
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)	135.956
Number of nitrogen and oxygen atoms (#NandO)	8
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
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T49156	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P17706	PTPN2