Compound ID	CDAMM01764
Common name	Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide]
IUPAC name	5-[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]oxane-2-carboxylic acid
Molecular formula	C₆₀H₉₈O₂₆

Experimental data

Retention time	5.01
Adduct	[M+2H]2+
Actual mz	618.326
Theoretical mz	618.322
Error	5.54
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3912

Identifiers and class information

Inchi key	GVPGCVCHXXHJLC-UHFFFAOYNA-N
Smiles	O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(CCC(C)(C)CC57)C(O)CC64C)C2(C)C)C(OC8OC(CO)C(OC9OC(C)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9O)C(O)C8OC%11OC(C)C(O)C(O)C%11O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID	HMDB0033158
KNApSAcK ID
FooDB ID	FDB011164
DrugBank ID
ChEBI ID
Pubchem Compound ID	131751384
PlantCyc ID
UNPD ID
Coconut ID	CNP0003122
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	17
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)	25
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	1235.42
Computed dipole moment(dipole)	5.427
Total solvent accessible surface area (SASA)	1190.79
Hydrophobic component of SASA (FOSA)	775.786
Hydrophilic component of SASA (FISA)	415.008
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2962.88
Number of hydrogen bond donors (donorHB)	13
Number of hydrogen bond acceptors (accptHB)	40.85
Free energy of solvation of dipole (dip^2/V)	0.0099393
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.123688
Globularity descriptor (glob)	0.837795
Predicted polarizability in cubic angstroms (QPpolrz)	96.368
Predicted hexadecane/gas partition coefficient (QPlogPC16)	28.935
Predicted octanol/gas partition coefficient (QPlogPoct)	75.523
Predicted water/gas partition coefficient (QPlogPw)	59.17
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.037
Predicted aqueous solubility (QPlogS)	-0.467
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.735
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.349
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.291
Predicted brain/blood partition coefficient (QPlogBB)	-4.885
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.095
Predicted skin permeability, log Kp (QPlogKp)	-6.768
PM3 calculated ionization potential (IP(ev))	10.077
PM3 calculated electron affinity (EA(eV))	-0.524
Number of likely metabolic reactions (#metab)	15
Prediction of binding to human serum albumin (QPlogKhsa)	-1.968
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	362.786
Number of nitrogen and oxygen atoms (#NandO)	26
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P29350	PTPN6	Protein-tyrosine phosphatase 1C	T98264	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SEA
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SEA
P13726	F3	Coagulation factor VII/tissue factor	T72702	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T49156	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P17706	PTPN2
T72702	DI0075	Cervical cancer	[ICD-11: 2C77]	P13726	F3