Compound ID	CDAMM01342
Common name	Kenusanone C
IUPAC name	12,29-dihydroxy-19,19-dimethyl-5-(2-methylbut-3-en-2-yl)-3,5,16,21-tetrazaheptacyclo[14.13.0.03,14.04,12.06,11.020,28.022,27]nonacosa-6,8,10,17,20(28),22,24,26-octaene-2,15-dione
Molecular formula	C₃₁H₃₈O₈

Experimental data

Retention time	0.29
Adduct	[M+Na]+
Actual mz	561.245
Theoretical mz	561.247
Error	4.31
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9009

Identifiers and class information

Inchi key	APBJBGZSMVFZOD-WOJGMQOQNA-N
Smiles	O=C1N2C=CC(C=3NC=4C=CC=CC4C3C(O)C2C(=O)N5C1CC6(O)C=7C=CC=CC7N(C56)C(C=C)(C)C)(C)C
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00008645
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163063420
PlantCyc ID
UNPD ID	UNPD60771
Coconut ID	CNP0304077
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	1
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	538.645
Computed dipole moment(dipole)	6.13
Total solvent accessible surface area (SASA)	768.379
Hydrophobic component of SASA (FOSA)	333.852
Hydrophilic component of SASA (FISA)	124.76
Pie component of the SASA (PISA)	309.767
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1538.23
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	8.45
Free energy of solvation of dipole (dip^2/V)	0.0244276
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0155524
Globularity descriptor (glob)	0.838697
Predicted polarizability in cubic angstroms (QPpolrz)	55.796
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.861
Predicted octanol/gas partition coefficient (QPlogPoct)	26.82
Predicted water/gas partition coefficient (QPlogPw)	15.682
Predicted octanol/water partition coefficient (QPlogPo/w)	3.652
Predicted aqueous solubility (QPlogS)	-4.882
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.081
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.971
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	133.353
Predicted brain/blood partition coefficient (QPlogBB)	-0.462
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	76.561
Predicted skin permeability, log Kp (QPlogKp)	-4.406
PM3 calculated ionization potential (IP(ev))	8.399
PM3 calculated electron affinity (EA(eV))	0.215
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.637
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	73.405
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	10.64
Van der Waals surface area (PSA)	100.429
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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