Compound ID	CDAMM00998
Common name	Neodulin
IUPAC name	7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaene
Molecular formula	C₁₈H₁₂O₅

Experimental data

Retention time	0.46
Adduct	[M+H]+
Actual mz	309.078
Theoretical mz	309.075
Error	9.46
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9353

Identifiers and class information

Inchi key	VZDPNKZCXYBWLM-UHFFFAOYNA-N
Smiles	O1C=CC=2C=C3C(OCC4C5=CC=6OCOC6C=C5OC34)=CC12
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids

Plant source

Cinnamomum verum J. Presl

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00009638
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	100179
PlantCyc ID
UNPD ID	UNPD135171
Coconut ID	CNP0210809
LipidMAPS ID	LMPK12070037
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)	0
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	308.29
Computed dipole moment(dipole)	2.676
Total solvent accessible surface area (SASA)	461.674
Hydrophobic component of SASA (FOSA)	161.032
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	300.642
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	825.62
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.008676
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.921899
Predicted polarizability in cubic angstroms (QPpolrz)	29.758
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.342
Predicted octanol/gas partition coefficient (QPlogPoct)	11.392
Predicted water/gas partition coefficient (QPlogPw)	6.323
Predicted octanol/water partition coefficient (QPlogPo/w)	2.765
Predicted aqueous solubility (QPlogS)	-3.404
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.404
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.23
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	-1.086
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-0.46
PM3 calculated ionization potential (IP(ev))	8.716
PM3 calculated electron affinity (EA(eV))	0.268
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.079
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)	44.751
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names