Compound ID	CDAMM01343
Common name	Neoacrimarine C
IUPAC name	6,10-dihydroxy-11-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3,3,12-trimethylpyrano[2,3-c]acridin-7-one
Molecular formula	C₃₃H₂₉NO₉

Experimental data

Retention time	0.26
Adduct	[2M+K]+
Actual mz	1205.33
Theoretical mz	1205.33
Error	4.28
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4135

Identifiers and class information

Inchi key	NQAQWRPJTRYUKE-RFTMCNCJNA-N
Smiles	O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(O)C(OC=4C(O)=CC=C5C(=O)C6=C(O)C=C7OC(C=CC7=C6N(C45)C)(C)C)C32
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00019982
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163068821
PlantCyc ID
UNPD ID	UNPD107911
Coconut ID	CNP0361127
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)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	583.593
Computed dipole moment(dipole)	12.426
Total solvent accessible surface area (SASA)	720.148
Hydrophobic component of SASA (FOSA)	318.605
Hydrophilic component of SASA (FISA)	168.607
Pie component of the SASA (PISA)	232.936
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1505.92
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	10.45
Free energy of solvation of dipole (dip^2/V)	0.102529
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0251336
Globularity descriptor (glob)	0.88229
Predicted polarizability in cubic angstroms (QPpolrz)	53.127
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.506
Predicted octanol/gas partition coefficient (QPlogPoct)	29.719
Predicted water/gas partition coefficient (QPlogPw)	17.768
Predicted octanol/water partition coefficient (QPlogPo/w)	3.352
Predicted aqueous solubility (QPlogS)	-4.886
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.421
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.548
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	249.457
Predicted brain/blood partition coefficient (QPlogBB)	-1.182
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	110.299
Predicted skin permeability, log Kp (QPlogKp)	-3.326
PM3 calculated ionization potential (IP(ev))	8.035
PM3 calculated electron affinity (EA(eV))	1.131
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.518
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	76.513
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)	135.257
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1