Compound ID	CDAMM01142
Common name	Buxmicrophylline E
IUPAC name	[6-benzamido-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
Molecular formula	C₄₀H₅₄N₂O₄

Experimental data

Retention time	16.35
Adduct	[M+H]+
Actual mz	627.416
Theoretical mz	627.415
Error	1.63
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3027

Identifiers and class information

Inchi key	BGXQOXKJFCPHSX-LWHITMEWNA-N
Smiles	O=C(OC1CC2(C)C3CCC4C(C)(CO)C(NC(=O)C=5C=CC=CC5)CCC64CC36CCC2(C)C1C(N(C)C)C)C=7C=CC=CC7
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00047198
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	56677557
PlantCyc ID
UNPD ID	UNPD148767
Coconut ID	CNP0278141
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
Number of non-conjugated amine groups (#amine)	1
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)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	626.878
Computed dipole moment(dipole)	2.653
Total solvent accessible surface area (SASA)	929.434
Hydrophobic component of SASA (FOSA)	477.581
Hydrophilic component of SASA (FISA)	93.879
Pie component of the SASA (PISA)	357.974
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1903.57
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	8.2
Free energy of solvation of dipole (dip^2/V)	0.0036987
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.012477
Globularity descriptor (glob)	0.799208
Predicted polarizability in cubic angstroms (QPpolrz)	68.309
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.282
Predicted octanol/gas partition coefficient (QPlogPoct)	30.561
Predicted water/gas partition coefficient (QPlogPw)	14.271
Predicted octanol/water partition coefficient (QPlogPo/w)	6.917
Predicted aqueous solubility (QPlogS)	-7.459
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.028
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.214
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	318.087
Predicted brain/blood partition coefficient (QPlogBB)	-0.5
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	158.687
Predicted skin permeability, log Kp (QPlogKp)	-3.283
PM3 calculated ionization potential (IP(ev))	8.925
PM3 calculated electron affinity (EA(eV))	0.251
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	1.782
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	86.318
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)	80.904
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)	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