Compound ID	CDAMM01619
Common name	Madlongiside C
IUPAC name	(3,4,5-trihydroxyoxan-2-yl) 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular formula	C₃₅H₅₆O₁₀

Experimental data

Retention time	13.67
Adduct	[M+H]+
Actual mz	637.398
Theoretical mz	637.394
Error	6.31
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.813

Identifiers and class information

Inchi key	LHEBDLOFQQYJHH-UHFFFAOYNA-N
Smiles	O=C(OC1OCC(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6C(O)CC5(C)C4(C)CC2
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID	HMDB0037904
KNApSAcK ID	C00046809
FooDB ID	FDB017060
DrugBank ID
ChEBI ID
Pubchem Compound ID	73814006
PlantCyc ID
UNPD ID	UNPD108829
Coconut ID	CNP0216977
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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	10
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	636.821
Computed dipole moment(dipole)	1.013
Total solvent accessible surface area (SASA)	804.948
Hydrophobic component of SASA (FOSA)	552.903
Hydrophilic component of SASA (FISA)	246.001
Pie component of the SASA (PISA)	6.043
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1730.89
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	15.6
Free energy of solvation of dipole (dip^2/V)	0.0005931
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.051275
Globularity descriptor (glob)	0.866117
Predicted polarizability in cubic angstroms (QPpolrz)	56.753
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.19
Predicted octanol/gas partition coefficient (QPlogPoct)	38.1
Predicted water/gas partition coefficient (QPlogPw)	26.783
Predicted octanol/water partition coefficient (QPlogPo/w)	1.47
Predicted aqueous solubility (QPlogS)	-3.989
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.568
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.727
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	46.033
Predicted brain/blood partition coefficient (QPlogBB)	-2.225
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	17.754
Predicted skin permeability, log Kp (QPlogKp)	-5.072
PM3 calculated ionization potential (IP(ev))	9.347
PM3 calculated electron affinity (EA(eV))	-0.817
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.024
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	39.401
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)	174.622
Number of nitrogen and oxygen atoms (#NandO)	10
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
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

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