Compound ID	CDAMM01628
Common name	Cimilactone A
IUPAC name	[4,6,12,17,17-pentamethyl-8-oxo-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate
Molecular formula	C₃₃H₅₀O₉

Experimental data

Retention time	11.35
Adduct	[M+H]+
Actual mz	591.355
Theoretical mz	591.352
Error	4.61
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.1099

Identifiers and class information

Inchi key	RKTWPXXLEHCPIO-YEBZOTOENA-N
Smiles	O=C(OC1CC23CC43CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC2C6(C)CC7OC(=O)CC(C)C7C16C)C
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	C00045770
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73880655
PlantCyc ID
UNPD ID	UNPD103052
Coconut ID	CNP0291692
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)	6
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	590.753
Computed dipole moment(dipole)	10.443
Total solvent accessible surface area (SASA)	840.315
Hydrophobic component of SASA (FOSA)	626.264
Hydrophilic component of SASA (FISA)	214.051
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1702.34
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	13.5
Free energy of solvation of dipole (dip^2/V)	0.0640672
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0278261
Globularity descriptor (glob)	0.820516
Predicted polarizability in cubic angstroms (QPpolrz)	58.121
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.996
Predicted octanol/gas partition coefficient (QPlogPoct)	32.228
Predicted water/gas partition coefficient (QPlogPw)	19.565
Predicted octanol/water partition coefficient (QPlogPo/w)	2.68
Predicted aqueous solubility (QPlogS)	-5.672
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.589
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.436
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	92.482
Predicted brain/blood partition coefficient (QPlogBB)	-1.918
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	37.738
Predicted skin permeability, log Kp (QPlogKp)	-4.888
PM3 calculated ionization potential (IP(ev))	10.456
PM3 calculated electron affinity (EA(eV))	-0.914
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.347
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	64.867
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)	149.087
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™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
P49810	PSEN2	Gamma-secretase	T99204	SwissTargetPrediction and SEA
P49768	PSEN1	Presenilin 1	T93105	SEA
Q15393	SF3B3	Splicing factor 3B subunit 3	T96723	SEA
Q96BI3	APH1A	Gamma-secretase	T99840	SEA
Q96BI3	APH1A	Gamma-secretase	T99840	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T99204	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P49810	PSEN2
T99204	DI0380	Shoulder lesion	[ICD-11: FB53]	P49810	PSEN2
T99204	DI0390	Soft tissue disorder	[ICD-11: FB56]	P49810	PSEN2
T93105	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P49768	PSEN1
T93105	DI0380	Shoulder lesion	[ICD-11: FB53]	P49768	PSEN1
T93105	DI0390	Soft tissue disorder	[ICD-11: FB56]	P49768	PSEN1
T96723	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	Q15393	SF3B3
T96723	DI0085	Chronic myelomonocytic leukaemia	[ICD-11: 2A40]	Q15393	SF3B3
T96723	DI0284	Myelodysplastic syndrome	[ICD-11: 2A37]	Q15393	SF3B3
T99840	DI0119	Desmoid tumour	[ICD-11: 2F7C]	Q96BI3	APH1A
T99840	DI0119	Desmoid tumour	[ICD-11: 2F7C]	Q96BI3	APH1A