Compound ID	CDAMM02647
Common name	Axisothiocyanate 4
IUPAC name	3-(1-isothiocyanato-2-methylprop-1-enyl)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
Molecular formula	C₁₆H₂₃NS

Experimental data

Retention time	16.22
Adduct	[M+H]+
Actual mz	262.165
Theoretical mz	262.162
Error	9.25
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3294

Identifiers and class information

Inchi key	VFUDZKKVUZCAQY-ZMBFCCPHNA-N
Smiles	S=C=NC(=C(C)C)C1CCC2(C)CCCC(=C)C12
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00013552
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14658020
PlantCyc ID
UNPD ID	UNPD78469
Coconut ID	CNP0318317
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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	261.424
Computed dipole moment(dipole)	5.467
Total solvent accessible surface area (SASA)	515.483
Hydrophobic component of SASA (FOSA)	400.901
Hydrophilic component of SASA (FISA)	3.855
Pie component of the SASA (PISA)	37.549
Weakly polar component of the SASA (WPSA)	73.178
Total solvent accesible volume (volume)	929.156
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2.5
Free energy of solvation of dipole (dip^2/V)	0.0321622
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.893326
Predicted polarizability in cubic angstroms (QPpolrz)	29.463
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.823
Predicted octanol/gas partition coefficient (QPlogPoct)	10.883
Predicted water/gas partition coefficient (QPlogPw)	3.068
Predicted octanol/water partition coefficient (QPlogPo/w)	4.436
Predicted aqueous solubility (QPlogS)	-4.507
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.486
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.437
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9106.23
Predicted brain/blood partition coefficient (QPlogBB)	0.53
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10000
Predicted skin permeability, log Kp (QPlogKp)	-1.17
PM3 calculated ionization potential (IP(ev))	8.542
PM3 calculated electron affinity (EA(eV))	0.747
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.519
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)	8.185
Number of nitrogen and oxygen atoms (#NandO)	1
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