Compound ID	CDAMM01525
Common name	Delsemine B
IUPAC name	(11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-amino-3-methyl-4-oxobutanoyl)amino]benzoate
Molecular formula	C₃₇H₅₃N₃O₁₀

Experimental data

Retention time	4
Adduct	[M+H]+
Actual mz	700.383
Theoretical mz	700.38
Error	3.18
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5071

Identifiers and class information

Inchi key	ZWPGENPRTLGXDK-QQABXTFKNA-N
Smiles	O=C(OCC12CN(CC)C3C4(O)C(OC)C1C3(C(OC)CC2)C5CC6C(OC)CC4(O)C5C6OC)C=7C=CC=CC7NC(=O)CC(C(=O)N)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	C00028161
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14761059
PlantCyc ID
UNPD ID	UNPD132130
Coconut ID	CNP0180974
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	1
Number of rotatable bonds (#rotor)	14
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	699.84
Computed dipole moment(dipole)	6.447
Total solvent accessible surface area (SASA)	981.809
Hydrophobic component of SASA (FOSA)	657.755
Hydrophilic component of SASA (FISA)	197.107
Pie component of the SASA (PISA)	126.946
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1988.69
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	16.3
Free energy of solvation of dipole (dip^2/V)	0.0209031
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.033204
Globularity descriptor (glob)	0.778962
Predicted polarizability in cubic angstroms (QPpolrz)	65.656
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.759
Predicted octanol/gas partition coefficient (QPlogPoct)	37.009
Predicted water/gas partition coefficient (QPlogPw)	25.142
Predicted octanol/water partition coefficient (QPlogPo/w)	2.236
Predicted aqueous solubility (QPlogS)	-3.594
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.337
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.066
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	20.195
Predicted brain/blood partition coefficient (QPlogBB)	-2.047
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	13.882
Predicted skin permeability, log Kp (QPlogKp)	-5.423
PM3 calculated ionization potential (IP(ev))	9
PM3 calculated electron affinity (EA(eV))	0.712
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.184
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	37.485
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	27.435
Van der Waals surface area (PSA)	171.48
Number of nitrogen and oxygen atoms (#NandO)	13
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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