Compound ID	CDAMM01286
Common name	Armillatin
IUPAC name	(2a-hexadecanoyloxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl) 2,4-dihydroxy-6-methylbenzoate
Molecular formula	C₃₈H₅₈O₆

Experimental data

Retention time	13.88
Adduct	[M+H]+
Actual mz	611.426
Theoretical mz	611.43
Error	6.83
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9959

Identifiers and class information

Inchi key	SFZLJVNEGHGCDQ-UHFFFAOYNA-N
Smiles	O=C(OC1CC2(C)C3CC(C)(C)CC3C=CC12OC(=O)CCCCCCCCCCCCCCC)C=4C(O)=CC(O)=CC4C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID	HMDB0038743
KNApSAcK ID
FooDB ID	FDB018154
DrugBank ID
ChEBI ID
Pubchem Compound ID	131752446
PlantCyc ID
UNPD ID	UNPD128071
Coconut ID	CNP0218540
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	19
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	610.873
Computed dipole moment(dipole)	4.721
Total solvent accessible surface area (SASA)	1140.74
Hydrophobic component of SASA (FOSA)	904.375
Hydrophilic component of SASA (FISA)	111.268
Pie component of the SASA (PISA)	125.103
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2140.46
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0.0104137
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0039448
Globularity descriptor (glob)	0.704122
Predicted polarizability in cubic angstroms (QPpolrz)	68.502
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.995
Predicted octanol/gas partition coefficient (QPlogPoct)	26.072
Predicted water/gas partition coefficient (QPlogPw)	5.778
Predicted octanol/water partition coefficient (QPlogPo/w)	10.319
Predicted aqueous solubility (QPlogS)	-12.378
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.129
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.916
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	872.462
Predicted brain/blood partition coefficient (QPlogBB)	-2.078
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	426.878
Predicted skin permeability, log Kp (QPlogKp)	-1.305
PM3 calculated ionization potential (IP(ev))	9.157
PM3 calculated electron affinity (EA(eV))	0.154
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	2.808
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)	102.595
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names