Compound ID	CDAMM00900
Common name	Lansioside B
IUPAC name	3-[2-[2-[5,5,8a-trimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid
Molecular formula	C₃₆H₅₈O₈

Experimental data

Retention time	11.34
Adduct	[M+H]+
Actual mz	619.416
Theoretical mz	619.42
Error	6.74
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4969

Identifiers and class information

Inchi key	LESZSAQXPRFCAF-UHFFFAOYNA-N
Smiles	O=C(O)CCC1(C)C(C(=C)C)CC=C(C)C1CCC2C(=C)CCC3C(C)(C)C(OC4OC(CO)C(O)C(O)C4O)CCC23C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

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

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0035102
KNApSAcK ID	C00035125
FooDB ID	FDB013731
DrugBank ID
ChEBI ID
Pubchem Compound ID	73816950
PlantCyc ID
UNPD ID	UNPD143474
Coconut ID	CNP0202578
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	14
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	618.849
Computed dipole moment(dipole)	6.417
Total solvent accessible surface area (SASA)	876.449
Hydrophobic component of SASA (FOSA)	628.96
Hydrophilic component of SASA (FISA)	180.685
Pie component of the SASA (PISA)	66.804
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1835.29
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	12.2
Free energy of solvation of dipole (dip^2/V)	0.0224365
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0311256
Globularity descriptor (glob)	0.827133
Predicted polarizability in cubic angstroms (QPpolrz)	58.943
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.737
Predicted octanol/gas partition coefficient (QPlogPoct)	33.934
Predicted water/gas partition coefficient (QPlogPw)	19.764
Predicted octanol/water partition coefficient (QPlogPo/w)	4.552
Predicted aqueous solubility (QPlogS)	-5.262
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.76
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.84
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	48.536
Predicted brain/blood partition coefficient (QPlogBB)	-2.041
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	23.91
Predicted skin permeability, log Kp (QPlogKp)	-3.27
PM3 calculated ionization potential (IP(ev))	9.618
PM3 calculated electron affinity (EA(eV))	-0.806
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	0.353
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	70.816
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)	145.737
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
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
P60568	IL2	Interleukin-2	T61698	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
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2