Compound ID	CDAMM01784
Common name	Tricalysiolide I
IUPAC name	(9-hydroxy-17-methoxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl)methyl hexadecanoate
Molecular formula	C₃₇H₆₀O₆

Experimental data

Retention time	16.01
Adduct	[M+H]+
Actual mz	601.449
Theoretical mz	601.446
Error	5.03
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7089

Identifiers and class information

Inchi key	FUZRZQWSTPUELR-GVLHXGRQNA-N
Smiles	O=C1OC2(O)C(=C1)C3CCC45CC(CCC4C3(C)CC2)C(OC)(COC(=O)CCCCCCCCCCCCCCC)C5
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00032387
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162821241
PlantCyc ID
UNPD ID
Coconut ID	CNP0081248
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)	18
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	600.877
Computed dipole moment(dipole)	5.922
Total solvent accessible surface area (SASA)	1094.41
Hydrophobic component of SASA (FOSA)	919.33
Hydrophilic component of SASA (FISA)	142.178
Pie component of the SASA (PISA)	32.9
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2059.56
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.5
Free energy of solvation of dipole (dip^2/V)	0.017028
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0059393
Globularity descriptor (glob)	0.715324
Predicted polarizability in cubic angstroms (QPpolrz)	65.026
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.611
Predicted octanol/gas partition coefficient (QPlogPoct)	26.118
Predicted water/gas partition coefficient (QPlogPw)	7.44
Predicted octanol/water partition coefficient (QPlogPo/w)	8.584
Predicted aqueous solubility (QPlogS)	-10.815
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.045
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.295
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	444.244
Predicted brain/blood partition coefficient (QPlogBB)	-2.374
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	205.812
Predicted skin permeability, log Kp (QPlogKp)	-2.296
PM3 calculated ionization potential (IP(ev))	10.796
PM3 calculated electron affinity (EA(eV))	0.684
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	2.167
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	103.097
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SEA
Q02156	PRKCE	Protein kinase C epsilon	T00895	SEA
P35813	PPM1A	Protein phosphatase 2C alpha	T55260	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T00895	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	Q02156	PRKCE
T00895	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q02156	PRKCE
T55260	DI0268	Molluscum contagiosum	[ICD-11: 1E76]	P35813	PPM1A