Compound ID	CDAMM01095
Common name	Neolinderatin
IUPAC name	3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]propan-1-one
Molecular formula	C₃₅H₄₆O₄

Experimental data

Retention time	11.4
Adduct	[M+H]+
Actual mz	531.35
Theoretical mz	531.347
Error	5.69
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3768

Identifiers and class information

Inchi key	FQRJPQZSBBWOMS-UEDAADEJNA-N
Smiles	O=C(C=1C(O)=C(C(O)=C(C1O)C2C=C(C)CCC2C(C)C)C3C=C(C)CCC3C(C)C)CCC=4C=CC=CC4
Superclass	Phenylpropanoids and polyketides
Class	Linear 1,3-diarylpropanoids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00008017
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14282413
PlantCyc ID
UNPD ID	UNPD170581
Coconut ID	CNP0162119
LipidMAPS ID	LMPK12120504
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	9
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	530.746
Computed dipole moment(dipole)	6.106
Total solvent accessible surface area (SASA)	823.825
Hydrophobic component of SASA (FOSA)	590.866
Hydrophilic component of SASA (FISA)	63.693
Pie component of the SASA (PISA)	169.266
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1675.73
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	2.25
Free energy of solvation of dipole (dip^2/V)	0.0222517
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0027312
Globularity descriptor (glob)	0.828194
Predicted polarizability in cubic angstroms (QPpolrz)	56.746
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.411
Predicted octanol/gas partition coefficient (QPlogPoct)	21.645
Predicted water/gas partition coefficient (QPlogPw)	4.982
Predicted octanol/water partition coefficient (QPlogPo/w)	8.71
Predicted aqueous solubility (QPlogS)	-9.057
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.119
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.119
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2465.46
Predicted brain/blood partition coefficient (QPlogBB)	-0.598
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1312.03
Predicted skin permeability, log Kp (QPlogKp)	-1.233
PM3 calculated ionization potential (IP(ev))	8.938
PM3 calculated electron affinity (EA(eV))	0.059
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	2.432
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)	72.443
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q96RJ0	TAAR1	Trace amine-associated receptor 1 (by homology)	T99524	SEA
Q05940	SLC18A2	Synaptic vesicular amine transporter (by homology)	T48873	SEA
O14842	FFAR1	Free fatty acid receptor 1	T25608	SEA
P07195	LDHB	L-lactate dehydrogenase B chain	T88057	SEA
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
P07711	CTSL	Cathepsin L	T98691	SwissTargetPrediction
Q7RTX1	TAS1R1	Taste receptor	T41263	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T99524	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	Q96RJ0	TAAR1
T99524	DI0149	Focal/segmental autonomic disorder	[ICD-11: 8D8A]	Q96RJ0	TAAR1
T99524	DI0290	Narcolepsy	[ICD-11: 7A20]	Q96RJ0	TAAR1
T48873	DI0079	Choreiform disorder	[ICD-11: 8A01]	Q05940	SLC18A2
T48873	DI0125	Dissociative neurological symptom disorder	[ICD-11: 6B60]	Q05940	SLC18A2
T48873	DI0129	Dystonic disorder	[ICD-11: 8A02]	Q05940	SLC18A2
T48873	DI0137	Essential hypertension	[ICD-11: BA00]	Q05940	SLC18A2
T48873	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q05940	SLC18A2
T25608	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	O14842	FFAR1
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1
T98691	DI0263	Middle East Respiratory Syndrome	[ICD-11: 1D64]	P07711	CTSL
T98691	DI0376	Severe acute respiratory syndrome	[ICD-11: 1D65]	P07711	CTSL
T41263	DI0078	Cholera	[ICD-11: 1A00]	Q7RTX1	TAS1R1