Compound ID	CDAMM01190
Common name	Alvaradoin K
IUPAC name	[6-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate
Molecular formula	C₂₅H₂₆O₉

Experimental data

Retention time	0.43
Adduct	[2M+H]+
Actual mz	941.323
Theoretical mz	941.323
Error	0.24
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4698

Identifiers and class information

Inchi key	XSVRTNDEOWGZRL-PXKQZOFYNA-N
Smiles	O=C(OC1C(O)OC(C(O)C1O)C2C=3C=CC=C(O)C3C(=O)C4=C(O)C=C(C=C42)C)C=C(C)C
Superclass	Benzenoids
Class	Anthracenes

Plant source

Cinnamomum verum J. Presl

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00038424
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:65396
Pubchem Compound ID	73316175
PlantCyc ID
UNPD ID	UNPD60472
Coconut ID	CNP0303890
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	7
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	470.475
Computed dipole moment(dipole)	8.385
Total solvent accessible surface area (SASA)	755.782
Hydrophobic component of SASA (FOSA)	322.264
Hydrophilic component of SASA (FISA)	241.18
Pie component of the SASA (PISA)	192.338
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1384.66
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	10.3
Free energy of solvation of dipole (dip^2/V)	0.0507817
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0236049
Globularity descriptor (glob)	0.794932
Predicted polarizability in cubic angstroms (QPpolrz)	46.602
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.883
Predicted octanol/gas partition coefficient (QPlogPoct)	26.433
Predicted water/gas partition coefficient (QPlogPw)	17.482
Predicted octanol/water partition coefficient (QPlogPo/w)	2.016
Predicted aqueous solubility (QPlogS)	-5.161
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.409
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.767
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	51.143
Predicted brain/blood partition coefficient (QPlogBB)	-2.403
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	19.893
Predicted skin permeability, log Kp (QPlogKp)	-4.615
PM3 calculated ionization potential (IP(ev))	9.225
PM3 calculated electron affinity (EA(eV))	0.636
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	0.055
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	69.333
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)	164.518
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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
P63316	TNNC1	Troponin, cardiac muscle	T12966	SEA
P19429	TNNI3	Cardiac troponin I	T20186	SEA
P45379	TNNT2	Cardiac muscle troponin T	T05887	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T12966	DI0006	Acquired cutaneous blood vessel malformation	[ICD-11: EF20]	P63316	TNNC1
T12966	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P63316	TNNC1