Compound ID	CDAMM01792
Common name	Mellerin A
IUPAC name	[1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate
Molecular formula	C₂₈H₄₂O₆

Experimental data

Retention time	16.44
Adduct	[M+H]+
Actual mz	475.304
Theoretical mz	475.305
Error	2.26
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0771

Identifiers and class information

Inchi key	VJTBJVHQCFQKLQ-XYSHQLBDNA-N
Smiles	O=C(OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(=CC43)C)C1C2(C)C)CCCCCCC
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	C00044231
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162887666
PlantCyc ID
UNPD ID	UNPD79729
Coconut ID	CNP0154274
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	11
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	474.636
Computed dipole moment(dipole)	4.882
Total solvent accessible surface area (SASA)	785.12
Hydrophobic component of SASA (FOSA)	619.835
Hydrophilic component of SASA (FISA)	141.889
Pie component of the SASA (PISA)	23.397
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1522.77
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	7.2
Free energy of solvation of dipole (dip^2/V)	0.0156545
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0158839
Globularity descriptor (glob)	0.815301
Predicted polarizability in cubic angstroms (QPpolrz)	47.947
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.146
Predicted octanol/gas partition coefficient (QPlogPoct)	24.001
Predicted water/gas partition coefficient (QPlogPw)	11.792
Predicted octanol/water partition coefficient (QPlogPo/w)	4.574
Predicted aqueous solubility (QPlogS)	-5.917
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.731
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.632
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	447.065
Predicted brain/blood partition coefficient (QPlogBB)	-1.523
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	207.225
Predicted skin permeability, log Kp (QPlogKp)	-2.996
PM3 calculated ionization potential (IP(ev))	9.522
PM3 calculated electron affinity (EA(eV))	0.104
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.78
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)	108.217
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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
Q02156	PRKCE	Protein kinase C epsilon	T00895	SEA
P05129	PRKCG	Protein kinase C gamma	T47107	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T00895	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	Q02156	PRKCE
T00895	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q02156	PRKCE
T47107	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P05129	PRKCG
T47107	DI0248	Mastocytosis	[ICD-11: 2A21]	P05129	PRKCG