Compound ID	CDAMM02402
Common name	Ferruginin C
IUPAC name	4,5,10-trihydroxy-7-methyl-1,1,3,8-tetrakis(3-methylbut-2-enyl)anthracen-2-one
Molecular formula	C₃₅H₄₄O₄

Experimental data

Retention time	7.77
Adduct	[2M+H]+
Actual mz	1057.65
Theoretical mz	1057.66
Error	2.15
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3396

Identifiers and class information

Inchi key	SUULLHWCJDOMBX-UHFFFAOYSA-N
Smiles	O=C1C=2C(O)=C3C(O)=CC(=C(C3=CC2C(C(O)=C1CC=C(C)C)(CC=C(C)C)CC=C(C)C)CC=C(C)C)C
Superclass	Benzenoids
Class	Anthracenes

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00044758
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	10436972
PlantCyc ID
UNPD ID	UNPD7582
Coconut ID	CNP0316330
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)	11
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	528.73
Computed dipole moment(dipole)	2.851
Total solvent accessible surface area (SASA)	874.538
Hydrophobic component of SASA (FOSA)	682.193
Hydrophilic component of SASA (FISA)	88.69
Pie component of the SASA (PISA)	103.655
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1752.22
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	4.25
Free energy of solvation of dipole (dip^2/V)	0.0046385
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0084173
Globularity descriptor (glob)	0.803733
Predicted polarizability in cubic angstroms (QPpolrz)	57.897
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.376
Predicted octanol/gas partition coefficient (QPlogPoct)	25.658
Predicted water/gas partition coefficient (QPlogPw)	9.286
Predicted octanol/water partition coefficient (QPlogPo/w)	7.638
Predicted aqueous solubility (QPlogS)	-8.41
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.828
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.202
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1428.41
Predicted brain/blood partition coefficient (QPlogBB)	-1.015
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	727.326
Predicted skin permeability, log Kp (QPlogKp)	-1.733
PM3 calculated ionization potential (IP(ev))	8.086
PM3 calculated electron affinity (EA(eV))	0.757
Number of likely metabolic reactions (#metab)	16
Prediction of binding to human serum albumin (QPlogKhsa)	1.911
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	70.352
Number of nitrogen and oxygen atoms (#NandO)	4
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
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
O60911	CTSV	Cathepsin (V and K)	T93653	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T93653	DI0055	Bone cancer	[ICD-11: 2B5Z]	O60911	CTSV
T93653	DI0087	Chronic pain	[ICD-11: MG30]	O60911	CTSV