Compound ID	CDAMM01946
Common name	Voamatin D
IUPAC name	[4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] 3-phenylprop-2-enoate
Molecular formula	C₃₆H₃₈O₁₁

Experimental data

Retention time	22.91
Adduct	[M+H]+
Actual mz	647.254
Theoretical mz	647.248
Error	8.38
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3306

Identifiers and class information

Inchi key	UFKGYGLEFOYVQH-DNLSRKNONA-N
Smiles	O=CC1OC(C)(C)C(OC(=O)C=CC=2C=CC=CC2)C(OC(=O)C)C3OC45C(=C)C(C(=O)C13C)CC5(C)C(OC(=O)C4)C6=COC=C6
Superclass	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives

Plant source

Curcuma longa L.

External sources

HMDB ID
KNApSAcK ID	C00038009
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163022693
PlantCyc ID
UNPD ID	UNPD55335
Coconut ID	CNP0299531
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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	6
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	646.69
Computed dipole moment(dipole)	1.792
Total solvent accessible surface area (SASA)	891.865
Hydrophobic component of SASA (FOSA)	376.295
Hydrophilic component of SASA (FISA)	164.3
Pie component of the SASA (PISA)	351.27
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1804.11
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	13
Free energy of solvation of dipole (dip^2/V)	0.0017809
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.803604
Predicted polarizability in cubic angstroms (QPpolrz)	65.549
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.411
Predicted octanol/gas partition coefficient (QPlogPoct)	29.629
Predicted water/gas partition coefficient (QPlogPw)	16.854
Predicted octanol/water partition coefficient (QPlogPo/w)	4.008
Predicted aqueous solubility (QPlogS)	-5.334
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.198
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.385
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	274.057
Predicted brain/blood partition coefficient (QPlogBB)	-1.494
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	122.102
Predicted skin permeability, log Kp (QPlogKp)	-2.734
PM3 calculated ionization potential (IP(ev))	9.47
PM3 calculated electron affinity (EA(eV))	0.921
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.123
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	68.131
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)	174.208
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’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
P08183	ABCB1	P-glycoprotein 1	T25258	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1