Compound ID	CDAMM01324
Common name	Stenopaluside
IUPAC name	3,3,5-trimethyl-4-[5,9,10-trimethyl-8-oxo-2,13-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]tetradec-9-en-5-yl]cyclohexan-1-one
Molecular formula	C₃₈H₆₆O₁₄

Experimental data

Retention time	0.3
Adduct	[M+H]+
Actual mz	747.462
Theoretical mz	747.452
Error	13.14
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2227

Identifiers and class information

Inchi key	KBXNEBNGESWLJM-LFCRHREPNA-N
Smiles	O=C(C(=C(C)CCC(OC1OC(CO)C(O)C(O)C1O)C)C)CCC(C)(CCC(OC2OC(CO)C(O)C(O)C2O)C)C3C(C)CC(=O)CC3(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00041126
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162978000
PlantCyc ID
UNPD ID	UNPD6404
Coconut ID	CNP0250005
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	13
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)	25
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	746.931
Computed dipole moment(dipole)	9.653
Total solvent accessible surface area (SASA)	1126.83
Hydrophobic component of SASA (FOSA)	745.354
Hydrophilic component of SASA (FISA)	377.072
Pie component of the SASA (PISA)	4.401
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2229.84
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	24.4
Free energy of solvation of dipole (dip^2/V)	0.0417878
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.061246
Globularity descriptor (glob)	0.732528
Predicted polarizability in cubic angstroms (QPpolrz)	67.074
Predicted hexadecane/gas partition coefficient (QPlogPC16)	23.825
Predicted octanol/gas partition coefficient (QPlogPoct)	48.107
Predicted water/gas partition coefficient (QPlogPw)	35.261
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.327
Predicted aqueous solubility (QPlogS)	-3.634
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.344
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.881
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2.631
Predicted brain/blood partition coefficient (QPlogBB)	-5.628
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.805
Predicted skin permeability, log Kp (QPlogKp)	-6.053
PM3 calculated ionization potential (IP(ev))	9.771
PM3 calculated electron affinity (EA(eV))	-0.112
Number of likely metabolic reactions (#metab)	14
Prediction of binding to human serum albumin (QPlogKhsa)	-1.319
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	248.739
Number of nitrogen and oxygen atoms (#NandO)	14
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
P14679	TYR	Tyrosinase	T97035	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR