Compound ID	CDAMM01827
Common name	(+)-9-O-Demethylgalwesine
IUPAC name	15-hydroxy-9,16-dimethoxy-3-methyl-7,11-dioxa-3-azapentacyclo[8.8.0.02,6.06,8.013,18]octadeca-13,15,17-trien-12-one
Molecular formula	C₁₈H₂₁NO₆

Experimental data

Retention time	9.21
Adduct	[M+H]+
Actual mz	348.149
Theoretical mz	348.144
Error	12.71
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3735

Identifiers and class information

Inchi key	OUFUQEVNHDMFTL-VTJHSRETNA-N
Smiles	O=C1OC2C(OC)C3OC43CCN(C)C4C2C5=CC(OC)=C(O)C=C15
Superclass	Alkaloids and derivatives
Class	Amaryllidaceae alkaloids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00027625
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163042807
PlantCyc ID
UNPD ID	UNPD86339
Coconut ID	CNP0324166
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)	2
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	347.367
Computed dipole moment(dipole)	8.547
Total solvent accessible surface area (SASA)	542.779
Hydrophobic component of SASA (FOSA)	383.617
Hydrophilic component of SASA (FISA)	106.616
Pie component of the SASA (PISA)	52.546
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1007.84
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	10.2
Free energy of solvation of dipole (dip^2/V)	0.0724901
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0187922
Globularity descriptor (glob)	0.895646
Predicted polarizability in cubic angstroms (QPpolrz)	32.755
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.105
Predicted octanol/gas partition coefficient (QPlogPoct)	18.404
Predicted water/gas partition coefficient (QPlogPw)	12.958
Predicted octanol/water partition coefficient (QPlogPo/w)	0.233
Predicted aqueous solubility (QPlogS)	-0.931
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.566
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.197
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	240.859
Predicted brain/blood partition coefficient (QPlogBB)	-0.105
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	117.487
Predicted skin permeability, log Kp (QPlogKp)	-5.074
PM3 calculated ionization potential (IP(ev))	9.146
PM3 calculated electron affinity (EA(eV))	0.556
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.682
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	70.94
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)	93.633
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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
P51511	MMP15	Matrix metalloproteinase 15	T81658	SEA
P05231	IL6	Interleukin-6	T32578	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T32578	DI0028	Anemia	[ICD-11: 3A00-3A9Z]	P05231	IL6