Compound ID	CDAMM00941
Common name	14-epi-Neovibsanin G
IUPAC name	2-[8-methyl-5-(2-oxopropyl)-11-prop-1-en-2-yl-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl 3-methylbut-2-enoate
Molecular formula	C₂₅H₃₄O₄

Experimental data

Retention time	11.48
Adduct	[M+H]+
Actual mz	399.255
Theoretical mz	399.253
Error	4.32
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.2817

Identifiers and class information

Inchi key	FJVYVOXCOKDRON-DWHJQWSJNA-N
Smiles	O=C(OC=CC1C2=C(COC2CC(=O)C)C3CC1(C)CCC3C(=C)C)C=C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID
KNApSAcK ID	C00031502
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85429108
PlantCyc ID
UNPD ID	UNPD139925
Coconut ID	CNP0221876
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)	2
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	398.541
Computed dipole moment(dipole)	5.272
Total solvent accessible surface area (SASA)	714.762
Hydrophobic component of SASA (FOSA)	600.6
Hydrophilic component of SASA (FISA)	65.996
Pie component of the SASA (PISA)	48.165
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1341.03
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	6.2
Free energy of solvation of dipole (dip^2/V)	0.0207229
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.822804
Predicted polarizability in cubic angstroms (QPpolrz)	44.121
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.467
Predicted octanol/gas partition coefficient (QPlogPoct)	17.617
Predicted water/gas partition coefficient (QPlogPw)	6.999
Predicted octanol/water partition coefficient (QPlogPo/w)	4.624
Predicted aqueous solubility (QPlogS)	-5.539
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.797
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.629
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2344.53
Predicted brain/blood partition coefficient (QPlogBB)	-0.448
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1242.61
Predicted skin permeability, log Kp (QPlogKp)	-1.99
PM3 calculated ionization potential (IP(ev))	9.428
PM3 calculated electron affinity (EA(eV))	0.383
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	0.598
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	70.703
Number of nitrogen and oxygen atoms (#NandO)	4
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