Compound ID	CDAMM00443
Common name	Revandchinone 2
IUPAC name	(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl) octacosanoate
Molecular formula	C₄₃H₆₆O₅

Experimental data

Retention time	15.07
Adduct	[M+H]+
Actual mz	663.505
Theoretical mz	663.498
Error	9.53
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4821

Identifiers and class information

Inchi key	RNTGMQSIVNIXSZ-UHFFFAOYNA-N
Smiles	O=C(OC1C=2C=CC=C(O)C2C(=O)C3=C(O)C=C(C=C31)C)CCCCCCCCCCCCCCCCCCCCCCCCCCC
Superclass	Benzenoids
Class	Anthracenes

Plant source

Centella asiatica (L.) Urban

External sources

HMDB ID
KNApSAcK ID	C00035922
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	5320940
PlantCyc ID
UNPD ID	UNPD83838
Coconut ID	CNP0322231
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	12
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)	29
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	662.991
Computed dipole moment(dipole)	6.844
Total solvent accessible surface area (SASA)	1366.7
Hydrophobic component of SASA (FOSA)	1038.11
Hydrophilic component of SASA (FISA)	139.066
Pie component of the SASA (PISA)	189.526
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2474.84
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0189287
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.647424
Predicted polarizability in cubic angstroms (QPpolrz)	76.078
Predicted hexadecane/gas partition coefficient (QPlogPC16)	26.02
Predicted octanol/gas partition coefficient (QPlogPoct)	26.355
Predicted water/gas partition coefficient (QPlogPw)	2.294
Predicted octanol/water partition coefficient (QPlogPo/w)	12.996
Predicted aqueous solubility (QPlogS)	-15.562
Conformation-independent predicted aqueous solubility (CIQPlogS)	-12.304
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-8.141
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	475.482
Predicted brain/blood partition coefficient (QPlogBB)	-3.396
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	221.498
Predicted skin permeability, log Kp (QPlogKp)	-0.631
PM3 calculated ionization potential (IP(ev))	9.222
PM3 calculated electron affinity (EA(eV))	0.619
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	3.635
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)	96.174
Number of nitrogen and oxygen atoms (#NandO)	5
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
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P27695	APEX1	DNA-(apurinic or apyrimidinic site) lyase	T13348	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P00390	GSR	Glutathione reductase	T30803	SEA
P53396	ACLY	ATP-citrate synthase	T52189	SEA
Q99677	LPAR4	Lysophosphatidic acid receptor 4	T58130	SEA
Q9NYN9	PTPN13	FAP-1 messenger RNA	T09672	SEA
Q9NXA8	SIRT5	NAD-dependent deacetylase sirtuin-5	T91940	SEA
H3BPQ1	TCF4	Transcription factor 7-like 2	T54646	SEA
O75365	PTP4A3	Protein tyrosine phosphatase IVA 3	T78019	SEA
P26447	S100A4	S100 calcium-binding protein A4	T35265	SEA
Q9H6Q9	KIF20B	Kinesin-like protein KIF20B	T92865	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T13348	DI0365	Retinopathy	[ICD-11: 9B71]	P27695	APEX1
T13348	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P27695	APEX1
T30803	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P00390	GSR
T52189	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P53396	ACLY
T35265	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P26447	S100A4