Compound ID	CDAMM01195
Common name	Salzmanolin
IUPAC name	4-[13-hydroxy-13-[3-hydroxy-5-[5-(1,5,6-trihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Molecular formula	C₃₇H₆₆O₉

Experimental data

Retention time	16.8
Adduct	[M+Na]+
Actual mz	677.454
Theoretical mz	677.46
Error	9.62
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8099

Identifiers and class information

Inchi key	BCWHXZZDBFJGAE-UHFFFAOYNA-N
Smiles	O=C1OC(C=C1CCCCCCCCCCCCC(O)C2OC(CC2O)C3OC(CC3)C(O)CCCC(O)C(O)CCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID
KNApSAcK ID	C00045057
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73802249
PlantCyc ID
UNPD ID	UNPD73860
Coconut ID	CNP0163811
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	29
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	654.923
Computed dipole moment(dipole)	11.245
Total solvent accessible surface area (SASA)	1267.26
Hydrophobic component of SASA (FOSA)	1004.09
Hydrophilic component of SASA (FISA)	236.733
Pie component of the SASA (PISA)	26.436
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2323.04
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	14.9
Free energy of solvation of dipole (dip^2/V)	0.0544342
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.026291
Globularity descriptor (glob)	0.669378
Predicted polarizability in cubic angstroms (QPpolrz)	68.446
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.609
Predicted octanol/gas partition coefficient (QPlogPoct)	37.98
Predicted water/gas partition coefficient (QPlogPw)	20.161
Predicted octanol/water partition coefficient (QPlogPo/w)	5.254
Predicted aqueous solubility (QPlogS)	-8.329
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.604
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.008
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	56.358
Predicted brain/blood partition coefficient (QPlogBB)	-4.707
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	22.094
Predicted skin permeability, log Kp (QPlogKp)	-3.005
PM3 calculated ionization potential (IP(ev))	10.425
PM3 calculated electron affinity (EA(eV))	0.463
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.361
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	63.128
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)	157.028
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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
P04637	TP53	Tumour suppressor p53/oncoprotein Mdm2	T15739	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T15739	DI0233	Lip/oral cavity/pharynx neoplasm	[ICD-11: 2B6E]	P04637	TP53
T15739	DI0323	Ovarian dysfunction	[ICD-11: 5A80]	P04637	TP53
T15739	DI0413	Transplant rejection	[ICD-11: NE84]	P04637	TP53