Compound ID	CDAMM01435
Common name	Pseudaconitine
IUPAC name	[8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
Molecular formula	C₃₆H₅₁NO₁₂

Experimental data

Retention time	4.86
Adduct	[M+H]+
Actual mz	690.347
Theoretical mz	690.348
Error	1.85
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3862

Identifiers and class information

Inchi key	YVPYMQHYESYLIR-IAKGUJALNA-N
Smiles	O=C(OC1C2C3CC1(O)C(OC)CC2(OC(=O)C)C4C(OC)C5C6(COC)CN(CC)C4C35C(OC)CC6O)C7=CC=C(OC)C(OC)=C7
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	C00001660
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:8601
Pubchem Compound ID	3035296
PlantCyc ID
UNPD ID	UNPD172903
Coconut ID	CNP0159435
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	689.798
Computed dipole moment(dipole)	5.345
Total solvent accessible surface area (SASA)	957.704
Hydrophobic component of SASA (FOSA)	771.167
Hydrophilic component of SASA (FISA)	100.988
Pie component of the SASA (PISA)	85.549
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1945.03
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	16.75
Free energy of solvation of dipole (dip^2/V)	0.0146867
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0247342
Globularity descriptor (glob)	0.786835
Predicted polarizability in cubic angstroms (QPpolrz)	64.156
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.881
Predicted octanol/gas partition coefficient (QPlogPoct)	33.248
Predicted water/gas partition coefficient (QPlogPw)	19.853
Predicted octanol/water partition coefficient (QPlogPo/w)	3.199
Predicted aqueous solubility (QPlogS)	-3.929
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.668
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.115
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	272.351
Predicted brain/blood partition coefficient (QPlogBB)	-0.909
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	134.175
Predicted skin permeability, log Kp (QPlogKp)	-3.894
PM3 calculated ionization potential (IP(ev))	8.538
PM3 calculated electron affinity (EA(eV))	0.345
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.065
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	63.343
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)	145.009
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)	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