Compound ID	CDAMM02791
Common name	Cinnzeylanol
IUPAC name	3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol
Molecular formula	C₂₀H₃₂O₇

Experimental data

Retention time	4.59
Adduct	[2M+Na]+
Actual mz	791.416
Theoretical mz	791.419
Error	4.45
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8104

Identifiers and class information

Inchi key	TVHZPQAYPSOHQT-UHFFFAOYNA-N
Smiles	OC1C(C)CCC2(O)C3(C)CC4(O)OC12C5(O)C3(O)CC(O)(C(C)C)C45C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0036010
KNApSAcK ID
FooDB ID	FDB014826
DrugBank ID
ChEBI ID
Pubchem Compound ID	75069470
PlantCyc ID
UNPD ID	UNPD114514
Coconut ID	CNP0194449
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)	7
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	384.469
Computed dipole moment(dipole)	5.248
Total solvent accessible surface area (SASA)	538.342
Hydrophobic component of SASA (FOSA)	403.63
Hydrophilic component of SASA (FISA)	134.711
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1072.62
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	6.2
Free energy of solvation of dipole (dip^2/V)	0.025674
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0282104
Globularity descriptor (glob)	0.94132
Predicted polarizability in cubic angstroms (QPpolrz)	32.278
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.872
Predicted octanol/gas partition coefficient (QPlogPoct)	22.788
Predicted water/gas partition coefficient (QPlogPw)	15.282
Predicted octanol/water partition coefficient (QPlogPo/w)	1.793
Predicted aqueous solubility (QPlogS)	-2.443
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.087
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.482
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	522.915
Predicted brain/blood partition coefficient (QPlogBB)	-0.872
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	245.475
Predicted skin permeability, log Kp (QPlogKp)	-3.33
PM3 calculated ionization potential (IP(ev))	10.368
PM3 calculated electron affinity (EA(eV))	-2.1
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.109
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	73.141
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)	107.677
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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