Compound ID	CDAMM01212
Common name	Buxmicrophylline I
IUPAC name	[7-[1-(dimethylamino)ethyl]-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-yl] 4-hydroxy-3,5-dimethoxybenzoate
Molecular formula	C₃₆H₅₄N₂O₆

Experimental data

Retention time	15.21
Adduct	[M+H]+
Actual mz	611.41
Theoretical mz	611.405
Error	8.05
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4366

Identifiers and class information

Inchi key	UYPSXHPIOUWLTC-KITHINDHNA-N
Smiles	O=C(OC1CC2(C)C3CCC4C5(C)COCNC5CCC64CC36CCC2(C)C1C(N(C)C)C)C7=CC(OC)=C(O)C(OC)=C7
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID
KNApSAcK ID	C00047202
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74412765
PlantCyc ID
UNPD ID	UNPD122563
Coconut ID	CNP0230986
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	2
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)	7
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	610.832
Computed dipole moment(dipole)	4.529
Total solvent accessible surface area (SASA)	883.066
Hydrophobic component of SASA (FOSA)	734.365
Hydrophilic component of SASA (FISA)	107.231
Pie component of the SASA (PISA)	41.47
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1810.68
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	9.45
Free energy of solvation of dipole (dip^2/V)	0.0113267
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.015134
Globularity descriptor (glob)	0.81358
Predicted polarizability in cubic angstroms (QPpolrz)	62.211
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.255
Predicted octanol/gas partition coefficient (QPlogPoct)	28.822
Predicted water/gas partition coefficient (QPlogPw)	13.549
Predicted octanol/water partition coefficient (QPlogPo/w)	4.83
Predicted aqueous solubility (QPlogS)	-5.134
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.893
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.199
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	59.269
Predicted brain/blood partition coefficient (QPlogBB)	-0.141
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	28.555
Predicted skin permeability, log Kp (QPlogKp)	-6.803
PM3 calculated ionization potential (IP(ev))	8.937
PM3 calculated electron affinity (EA(eV))	0.267
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	1.336
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	73.997
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)	94.042
Number of nitrogen and oxygen atoms (#NandO)	8
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names