Compound ID	CDAMM01510
Common name	Lancerodiol vanillate
IUPAC name	(3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl) 4-hydroxy-3-methoxybenzoate
Molecular formula	C₂₃H₃₀O₆

Experimental data

Retention time	10.07
Adduct	[M+H]+
Actual mz	403.21
Theoretical mz	403.211
Error	2.42
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5471

Identifiers and class information

Inchi key	OZMABICMIHKNMC-MSHHELIXNA-N
Smiles	O=C(OC1C=C(C(=O)CC2(C)CCC(O)(C(C)C)C12)C)C3=CC=C(O)C(OC)=C3
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00021403
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	13992123
PlantCyc ID
UNPD ID	UNPD211689
Coconut ID	CNP0293115
LipidMAPS ID
NANPDB ID	NANPDB_4405

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)	0
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)	-1
Molecular weight (mol_MW)	402.486
Computed dipole moment(dipole)	3.989
Total solvent accessible surface area (SASA)	646.628
Hydrophobic component of SASA (FOSA)	419.886
Hydrophilic component of SASA (FISA)	127.415
Pie component of the SASA (PISA)	99.328
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1240.67
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6.25
Free energy of solvation of dipole (dip^2/V)	0.0128274
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0136691
Globularity descriptor (glob)	0.863539
Predicted polarizability in cubic angstroms (QPpolrz)	40.594
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.802
Predicted octanol/gas partition coefficient (QPlogPoct)	19.718
Predicted water/gas partition coefficient (QPlogPw)	10.58
Predicted octanol/water partition coefficient (QPlogPo/w)	3.587
Predicted aqueous solubility (QPlogS)	-4.785
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.054
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.214
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	613.234
Predicted brain/blood partition coefficient (QPlogBB)	-0.937
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	291.608
Predicted skin permeability, log Kp (QPlogKp)	-2.942
PM3 calculated ionization potential (IP(ev))	9.248
PM3 calculated electron affinity (EA(eV))	0.644
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.516
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	102.711
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
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