Compound ID	CDAMM02837
Common name	Neoacrimarine D
IUPAC name	6,11-dihydroxy-5-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-3,3,12-trimethylpyrano[2,3-c]acridin-7-one
Molecular formula	C₃₈H₃₇NO₈

Experimental data

Retention time	21.33
Adduct	[M+H]+
Actual mz	636.263
Theoretical mz	636.259
Error	5.07
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5863

Identifiers and class information

Inchi key	BFIGFOVYMXCKHN-UHFFFAOYNA-N
Smiles	O=C1OC2=C(C=C1)C(O)=C3C(OC(C)(C)CC3C=4C(O)=C5C(=O)C=6C=CC=C(O)C6N(C5=C7C=CC(OC74)(C)C)C)=C2C(C=C)(C)C
Superclass	Phenylpropanoids and polyketides
Class	Neoflavonoids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00019983
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	102078537
PlantCyc ID
UNPD ID	UNPD171628
Coconut ID	CNP0402148
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	635.712
Computed dipole moment(dipole)	11.52
Total solvent accessible surface area (SASA)	908.453
Hydrophobic component of SASA (FOSA)	452.962
Hydrophilic component of SASA (FISA)	171.456
Pie component of the SASA (PISA)	284.035
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1816.15
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	7.75
Free energy of solvation of dipole (dip^2/V)	0.0730742
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0120646
Globularity descriptor (glob)	0.792434
Predicted polarizability in cubic angstroms (QPpolrz)	66.03
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.639
Predicted octanol/gas partition coefficient (QPlogPoct)	30.753
Predicted water/gas partition coefficient (QPlogPw)	14.464
Predicted octanol/water partition coefficient (QPlogPo/w)	6.451
Predicted aqueous solubility (QPlogS)	-8.963
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.648
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.245
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	234.413
Predicted brain/blood partition coefficient (QPlogBB)	-1.558
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	103.127
Predicted skin permeability, log Kp (QPlogKp)	-3.199
PM3 calculated ionization potential (IP(ev))	8.538
PM3 calculated electron affinity (EA(eV))	0.914
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	1.759
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	81.217
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)	129.416
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
O60911	CTSV	Cathepsin (V and K)	T93653	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T93653	DI0055	Bone cancer	[ICD-11: 2B5Z]	O60911	CTSV
T93653	DI0087	Chronic pain	[ICD-11: MG30]	O60911	CTSV