Compound ID	CDAMM01474
Common name	Capillaridin B
IUPAC name	1-phenylhexa-2,4-diyn-1-ol
Molecular formula	C₁₂H₁₀O

Experimental data

Retention time	16.28
Adduct	[M+H]+
Actual mz	171.078
Theoretical mz	171.08
Error	14.47
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1876

Identifiers and class information

Inchi key	LRUCYFPADQKETK-UHFFFAOYNA-N
Smiles	OC(C#CC#CC)C=1C=CC=CC1
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00049126
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	5320528
PlantCyc ID
UNPD ID	UNPD189022
Coconut ID	CNP0322387
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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	170.21
Computed dipole moment(dipole)	2.192
Total solvent accessible surface area (SASA)	449.004
Hydrophobic component of SASA (FOSA)	126.79
Hydrophilic component of SASA (FISA)	49.995
Pie component of the SASA (PISA)	272.219
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	693.677
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	1.7
Free energy of solvation of dipole (dip^2/V)	0.006929
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0037862
Globularity descriptor (glob)	0.844021
Predicted polarizability in cubic angstroms (QPpolrz)	22.28
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.836
Predicted octanol/gas partition coefficient (QPlogPoct)	9.112
Predicted water/gas partition coefficient (QPlogPw)	5.469
Predicted octanol/water partition coefficient (QPlogPo/w)	2.98
Predicted aqueous solubility (QPlogS)	-3.065
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.298
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.354
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3325.07
Predicted brain/blood partition coefficient (QPlogBB)	-0.085
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1812.82
Predicted skin permeability, log Kp (QPlogKp)	-1.194
PM3 calculated ionization potential (IP(ev))	9.634
PM3 calculated electron affinity (EA(eV))	-0.166
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.029
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)	22.432
Number of nitrogen and oxygen atoms (#NandO)	1
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
Q16853	AOC3	Amine oxidase, copper containing	T69619	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T69619	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q16853	AOC3