Compound ID	CDAMM00947
Common name	11-Hydroxytubotaiwine
IUPAC name	methyl 18-ethyl-5-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
Molecular formula	C₂₀H₂₄N₂O₃

Experimental data

Retention time	11.13
Adduct	[M+K]+
Actual mz	379.141
Theoretical mz	379.142
Error	2.79
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0314

Identifiers and class information

Inchi key	ILEBWSZOKJHVSX-UHFFFAOYNA-N
Smiles	O=C(OC)C1=C2NC3=CC(O)=CC=C3C24CCN5CCC1C(CC)C54
Superclass	Alkaloids and derivatives
Class	Strychnos alkaloids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0040799
KNApSAcK ID
FooDB ID	FDB020615
DrugBank ID
ChEBI ID
Pubchem Compound ID	131752942
PlantCyc ID
UNPD ID	UNPD87350
Coconut ID	CNP0324874
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	340.421
Computed dipole moment(dipole)	2.382
Total solvent accessible surface area (SASA)	592.176
Hydrophobic component of SASA (FOSA)	366.588
Hydrophilic component of SASA (FISA)	115.514
Pie component of the SASA (PISA)	110.074
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1067.5
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.75
Free energy of solvation of dipole (dip^2/V)	0.0053161
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0063326
Globularity descriptor (glob)	0.853022
Predicted polarizability in cubic angstroms (QPpolrz)	35.692
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.972
Predicted octanol/gas partition coefficient (QPlogPoct)	15.051
Predicted water/gas partition coefficient (QPlogPw)	7.175
Predicted octanol/water partition coefficient (QPlogPo/w)	3.217
Predicted aqueous solubility (QPlogS)	-3.999
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.14
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.161
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	198.325
Predicted brain/blood partition coefficient (QPlogBB)	-0.277
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	95.231
Predicted skin permeability, log Kp (QPlogKp)	-5.035
PM3 calculated ionization potential (IP(ev))	8.265
PM3 calculated electron affinity (EA(eV))	0.346
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.676
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	86.898
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)	76.336
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names