Compound ID	CDAMM01573
Common name	Manicoline A
IUPAC name	6-amino-2-(2-hydroxypropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
Molecular formula	C₁₅H₂₁NO₂

Experimental data

Retention time	10.08
Adduct	[2M+H]+
Actual mz	495.314
Theoretical mz	495.321
Error	14.08
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9069

Identifiers and class information

Inchi key	PAMJEXDQDKTEGM-LDGXTIHJNA-N
Smiles	O=C1C=C(C2=C(C=C1N)CCC(C2)C(O)(C)C)C
Superclass	Hydrocarbon derivatives
Class	Tropones

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00021930
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	71440548
PlantCyc ID
UNPD ID	UNPD123887
Coconut ID	CNP0173286
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
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)	247.336
Computed dipole moment(dipole)	5.675
Total solvent accessible surface area (SASA)	481.292
Hydrophobic component of SASA (FOSA)	303.945
Hydrophilic component of SASA (FISA)	140.559
Pie component of the SASA (PISA)	36.788
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	850.534
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	3.75
Free energy of solvation of dipole (dip^2/V)	0.0378634
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0134953
Globularity descriptor (glob)	0.902023
Predicted polarizability in cubic angstroms (QPpolrz)	26.309
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.253
Predicted octanol/gas partition coefficient (QPlogPoct)	15.208
Predicted water/gas partition coefficient (QPlogPw)	9.51
Predicted octanol/water partition coefficient (QPlogPo/w)	1.787
Predicted aqueous solubility (QPlogS)	-3.03
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.713
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.293
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	460.235
Predicted brain/blood partition coefficient (QPlogBB)	-0.769
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	213.831
Predicted skin permeability, log Kp (QPlogKp)	-3.692
PM3 calculated ionization potential (IP(ev))	7.994
PM3 calculated electron affinity (EA(eV))	0.254
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.013
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	85.071
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)	72.075
Number of nitrogen and oxygen atoms (#NandO)	3
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names