Compound ID	CDAMM03013
Common name	Kermadecin E
IUPAC name	4-(3-methylbut-2-enyl)tricyclo[20.2.2.02,7]hexacosa-1(24),2,4,6,22,25-hexaene-3,5,24,25-tetrol
Molecular formula	C₃₁H₄₄O₄

Experimental data

Retention time	2.71
Adduct	[M+H]+
Actual mz	481.338
Theoretical mz	481.331
Error	14.8
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9189

Identifiers and class information

Inchi key	WIHCRONGALFTQZ-UHFFFAOYSA-N
Smiles	OC1=CC2=CC(O)=C1C3=C(O)C(=C(O)C=C3CCCCCCCCCCCCCC2)CC=C(C)C
Superclass	Benzenoids
Class	Phenols

Plant source

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00033995
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	101840157
PlantCyc ID
UNPD ID	UNPD57662
Coconut ID	CNP0190443
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	22
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	480.686
Computed dipole moment(dipole)	2.397
Total solvent accessible surface area (SASA)	786.736
Hydrophobic component of SASA (FOSA)	582.956
Hydrophilic component of SASA (FISA)	120.429
Pie component of the SASA (PISA)	83.351
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1557.12
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.003691
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0076264
Globularity descriptor (glob)	0.825816
Predicted polarizability in cubic angstroms (QPpolrz)	42.832
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.896
Predicted octanol/gas partition coefficient (QPlogPoct)	20.921
Predicted water/gas partition coefficient (QPlogPw)	6.959
Predicted octanol/water partition coefficient (QPlogPo/w)	6.396
Predicted aqueous solubility (QPlogS)	-5.129
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.091
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.748
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	714.291
Predicted brain/blood partition coefficient (QPlogBB)	-1.94
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	343.88
Predicted skin permeability, log Kp (QPlogKp)	-1.333
PM3 calculated ionization potential (IP(ev))	8.444
PM3 calculated electron affinity (EA(eV))	-0.323
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.993
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)	77.96
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names