Compound ID	CDAMM00629
Common name	Neoacrimarine I
IUPAC name	1-hydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3,6-dimethoxy-10H-acridin-9-one
Molecular formula	C₂₉H₂₅NO₉

Experimental data

Retention time	12.75
Adduct	[M+H]+
Actual mz	532.168
Theoretical mz	532.16
Error	14.33
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2785

Identifiers and class information

Inchi key	MHUAXBOYNZWGTG-UHFFFAOYNA-N
Smiles	O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(O)C(OC=4C(OC)=CC=C5C(=O)C=6C(O)=CC(OC)=CC6NC45)C32
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives

Plant source

Piper longum L.

External sources

HMDB ID	HMDB0034788
KNApSAcK ID	C00024219
FooDB ID	FDB013345
DrugBank ID
ChEBI ID
Pubchem Compound ID	10697534
PlantCyc ID
UNPD ID	UNPD182921
Coconut ID	CNP0288562
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)	6
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	531.518
Computed dipole moment(dipole)	8.246
Total solvent accessible surface area (SASA)	711.062
Hydrophobic component of SASA (FOSA)	298.192
Hydrophilic component of SASA (FISA)	131.05
Pie component of the SASA (PISA)	281.82
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1414.4
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	9.45
Free energy of solvation of dipole (dip^2/V)	0.0480696
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0187949
Globularity descriptor (glob)	0.856982
Predicted polarizability in cubic angstroms (QPpolrz)	49.289
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.619
Predicted octanol/gas partition coefficient (QPlogPoct)	25.342
Predicted water/gas partition coefficient (QPlogPw)	15.153
Predicted octanol/water partition coefficient (QPlogPo/w)	3.577
Predicted aqueous solubility (QPlogS)	-4.843
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.666
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.19
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	566.444
Predicted brain/blood partition coefficient (QPlogBB)	-0.988
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	267.635
Predicted skin permeability, log Kp (QPlogKp)	-2.366
PM3 calculated ionization potential (IP(ev))	8.063
PM3 calculated electron affinity (EA(eV))	0.968
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.387
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	84.21
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)	137.914
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)	1

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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names