Compound ID	CDAMM01093
Common name	Bacchalatifolin
IUPAC name	1-O-[[4-(2-hydroxy-6-methylhept-5-en-2-yl)cyclohexyl]methyl] 3-O-[8-(5-hydroxy-3-methylpentyl)-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalen-2-yl] propanedioate
Molecular formula	C₃₈H₆₄O₆

Experimental data

Retention time	17.12
Adduct	[M+H]+
Actual mz	617.471
Theoretical mz	617.477
Error	10
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5938

Identifiers and class information

Inchi key	BXJRKCUTFNMRDR-UDMSSSPUNA-N
Smiles	O=C(OCC1CCC(CC1)C(O)(C)CCC=C(C)C)CC(=O)OC2CC(C)(C)C3CC=C(C)C(CCC(C)CCO)C3(C)C2
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00022799
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14262642
PlantCyc ID
UNPD ID
Coconut ID	CNP0423962
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	11
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)	16
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	616.92
Computed dipole moment(dipole)	5.693
Total solvent accessible surface area (SASA)	1124.1
Hydrophobic component of SASA (FOSA)	912.641
Hydrophilic component of SASA (FISA)	169.003
Pie component of the SASA (PISA)	42.461
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2154.07
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6.45
Free energy of solvation of dipole (dip^2/V)	0.0150447
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0081146
Globularity descriptor (glob)	0.71757
Predicted polarizability in cubic angstroms (QPpolrz)	70.184
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.894
Predicted octanol/gas partition coefficient (QPlogPoct)	29.596
Predicted water/gas partition coefficient (QPlogPw)	9.616
Predicted octanol/water partition coefficient (QPlogPo/w)	8.847
Predicted aqueous solubility (QPlogS)	-11.545
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.185
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.304
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	247.311
Predicted brain/blood partition coefficient (QPlogBB)	-2.589
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	109.274
Predicted skin permeability, log Kp (QPlogKp)	-2.948
PM3 calculated ionization potential (IP(ev))	9.528
PM3 calculated electron affinity (EA(eV))	-0.407
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	2.449
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	95.666
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)	111.576
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names