Compound ID	CDAMM00398
Common name	Cauloside B
IUPAC name	(4aR,5R,6aR,6aS,6bR,9R,10S,12aR,14bS)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular formula	C₃₅H₅₆O₉

Experimental data

Retention time	59.255
Adduct	[M+H]+
Actual mz	621.399
Theoretical mz	621.4
Error	0.98
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.42

Identifiers and class information

Inchi key	FCPRBNDLDDAHLC-YBTBDFHKNA-N
Smiles	O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CC1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Phyllanthus urinaria L.

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00033708
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	10054631
PlantCyc ID
UNPD ID	UNPD111999
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	9
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	620.822
Computed dipole moment(dipole)	7.866
Total solvent accessible surface area (SASA)	856.791
Hydrophobic component of SASA (FOSA)	604.517
Hydrophilic component of SASA (FISA)	236.463
Pie component of the SASA (PISA)	15.811
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1762.8
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	12.9
Free energy of solvation of dipole (dip^2/V)	0.035099
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0336667
Globularity descriptor (glob)	0.823681
Predicted polarizability in cubic angstroms (QPpolrz)	58.765
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.202
Predicted octanol/gas partition coefficient (QPlogPoct)	34.726
Predicted water/gas partition coefficient (QPlogPw)	21.541
Predicted octanol/water partition coefficient (QPlogPo/w)	3.405
Predicted aqueous solubility (QPlogS)	-5.591
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.442
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.653
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	14.359
Predicted brain/blood partition coefficient (QPlogBB)	-2.303
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.41
Predicted skin permeability, log Kp (QPlogKp)	-4.958
PM3 calculated ionization potential (IP(ev))	9.81
PM3 calculated electron affinity (EA(eV))	-0.619
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.278
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	41.675
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)	159.547
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’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
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
P13726	F3	Coagulation factor VII/tissue factor	T72702	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	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
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T72702	DI0075	Cervical cancer	[ICD-11: 2C77]	P13726	F3