Compound ID	CDAMM01493
Common name	Capenicine
IUPAC name	methyl 2\',8\'-dihydroxy-5,7\'-dimethyl-11\'-oxo-12\'-prop-1-en-2-ylspiro[3H-furan-2,6\'-4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane]-4-carboxylate
Molecular formula	C₂₀H₂₄O₈

Experimental data

Retention time	10.46
Adduct	[M+K]+
Actual mz	431.108
Theoretical mz	431.11
Error	4.54
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7224

Identifiers and class information

Inchi key	ABRBMEKBAGFFAI-DOCLRKJNNA-N
Smiles	O=C(OC)C1=C(OC2(C1)C3OC3C4(O)C5C(=O)OC(C(O)C42C)C5C(=C)C)C
Superclass	Organoheterocyclic compounds
Class	Lactones

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00021362
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	12302411
PlantCyc ID
UNPD ID	UNPD64892
Coconut ID	CNP0307468
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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	392.405
Computed dipole moment(dipole)	4.522
Total solvent accessible surface area (SASA)	568.309
Hydrophobic component of SASA (FOSA)	412.132
Hydrophilic component of SASA (FISA)	130.255
Pie component of the SASA (PISA)	25.922
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1099
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	10.2
Free energy of solvation of dipole (dip^2/V)	0.0186094
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0253823
Globularity descriptor (glob)	0.906245
Predicted polarizability in cubic angstroms (QPpolrz)	35.507
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.172
Predicted octanol/gas partition coefficient (QPlogPoct)	20.194
Predicted water/gas partition coefficient (QPlogPw)	14.243
Predicted octanol/water partition coefficient (QPlogPo/w)	1.153
Predicted aqueous solubility (QPlogS)	-2.729
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.297
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.173
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	576.353
Predicted brain/blood partition coefficient (QPlogBB)	-0.735
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	272.699
Predicted skin permeability, log Kp (QPlogKp)	-3.445
PM3 calculated ionization potential (IP(ev))	9.585
PM3 calculated electron affinity (EA(eV))	0.03
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.358
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	83.105
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)	114.675
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names