Compound ID	CDAMM02041
Common name	Neoacrimarine B
IUPAC name	1,6-dihydroxy-4-[5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-3,5-dimethoxy-10H-acridin-9-one
Molecular formula	C₃₉H₄₁NO₉

Experimental data

Retention time	14.79
Adduct	[M+H]+
Actual mz	668.284
Theoretical mz	668.285
Error	2.51
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8792

Identifiers and class information

Inchi key	LOTKMARBSZKWMQ-UHFFFAOYNA-N
Smiles	O=C1OC2=C(C=C1C(C=C)(C)C)C(O)=C3C(OC(C)(C)CC3C=4C(OC)=CC(O)=C5C(=O)C6=CC=C(O)C(OC)=C6NC54)=C2C(C=C)(C)C
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0040385
KNApSAcK ID	C00019981
FooDB ID	FDB020117
DrugBank ID
ChEBI ID
Pubchem Compound ID	102277789
PlantCyc ID
UNPD ID	UNPD56060
Coconut ID	CNP0300078
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	9
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	667.754
Computed dipole moment(dipole)	2.916
Total solvent accessible surface area (SASA)	928.778
Hydrophobic component of SASA (FOSA)	561.215
Hydrophilic component of SASA (FISA)	180.631
Pie component of the SASA (PISA)	186.932
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1907.13
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	8.5
Free energy of solvation of dipole (dip^2/V)	0.0044596
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0158514
Globularity descriptor (glob)	0.800768
Predicted polarizability in cubic angstroms (QPpolrz)	66.176
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.93
Predicted octanol/gas partition coefficient (QPlogPoct)	31.572
Predicted water/gas partition coefficient (QPlogPw)	15.236
Predicted octanol/water partition coefficient (QPlogPo/w)	6.37
Predicted aqueous solubility (QPlogS)	-8.281
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.718
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.647
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	191.856
Predicted brain/blood partition coefficient (QPlogBB)	-1.857
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	83.048
Predicted skin permeability, log Kp (QPlogKp)	-3.326
PM3 calculated ionization potential (IP(ev))	8.379
PM3 calculated electron affinity (EA(eV))	0.869
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	1.632
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.187
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)	141.409
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

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