Compound ID	CDAMM01046
Common name	Hypaconitine
IUPAC name	[8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Molecular formula	C₃₃H₄₅NO₁₀

Experimental data

Retention time	0.3
Adduct	[M+NH4]+
Actual mz	633.343
Theoretical mz	633.338
Error	8.65
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.479

Identifiers and class information

Inchi key	FIDOCHXHMJHKRW-KWCFSINANA-N
Smiles	O=C(OC1C2C3CC1(O)C(OC)C(O)C2(OC(=O)C)C4C(OC)C5C6(COC)CN(C)C4C35C(OC)CC6)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	C00001644
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:5831
Pubchem Compound ID	4526188
PlantCyc ID
UNPD ID	UNPD104156
Coconut ID	CNP0371845
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)	10
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	615.719
Computed dipole moment(dipole)	6.528
Total solvent accessible surface area (SASA)	835.471
Hydrophobic component of SASA (FOSA)	560.624
Hydrophilic component of SASA (FISA)	111.642
Pie component of the SASA (PISA)	163.205
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1735.29
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	15.25
Free energy of solvation of dipole (dip^2/V)	0.0245573
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0258139
Globularity descriptor (glob)	0.835889
Predicted polarizability in cubic angstroms (QPpolrz)	58.43
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.383
Predicted octanol/gas partition coefficient (QPlogPoct)	31.003
Predicted water/gas partition coefficient (QPlogPw)	19.344
Predicted octanol/water partition coefficient (QPlogPo/w)	2.626
Predicted aqueous solubility (QPlogS)	-2.994
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.807
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.692
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	215.822
Predicted brain/blood partition coefficient (QPlogBB)	-0.706
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	104.344
Predicted skin permeability, log Kp (QPlogKp)	-4.105
PM3 calculated ionization potential (IP(ev))	7.752
PM3 calculated electron affinity (EA(eV))	0.195
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.098
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	58.181
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)	120.355
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’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
P08183	ABCB1	P-glycoprotein 1	T25258	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1