Compound ID	CDAMM02831
Common name	Dracunculifoside Q
IUPAC name	[3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-pentan-2-yloxyoxan-2-yl)methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular formula	C₂₅H₃₆O₁₃

Experimental data

Retention time	4.06
Adduct	[M+H]+
Actual mz	545.219
Theoretical mz	545.223
Error	6.93
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7624

Identifiers and class information

Inchi key	JEOODUYTNFLEHG-QCFKNZSENA-N
Smiles	O=C(OCC1(O)COC(OCC2OC(OC(C)CCC)C(O)C(O)C2O)C1O)C=CC3=CC=C(O)C(O)=C3
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00032930
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85392230
PlantCyc ID
UNPD ID	UNPD88297
Coconut ID	CNP0261441
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	19
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	544.552
Computed dipole moment(dipole)	5.647
Total solvent accessible surface area (SASA)	915.711
Hydrophobic component of SASA (FOSA)	428.755
Hydrophilic component of SASA (FISA)	339.548
Pie component of the SASA (PISA)	147.408
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1664.27
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	17.85
Free energy of solvation of dipole (dip^2/V)	0.0191601
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0515737
Globularity descriptor (glob)	0.741691
Predicted polarizability in cubic angstroms (QPpolrz)	49.658
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.162
Predicted octanol/gas partition coefficient (QPlogPoct)	36.784
Predicted water/gas partition coefficient (QPlogPw)	28.878
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.529
Predicted aqueous solubility (QPlogS)	-3.475
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.48
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.415
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	5.97
Predicted brain/blood partition coefficient (QPlogBB)	-4.697
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.952
Predicted skin permeability, log Kp (QPlogKp)	-5.434
PM3 calculated ionization potential (IP(ev))	9.051
PM3 calculated electron affinity (EA(eV))	0.899
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-1.189
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	215.601
Number of nitrogen and oxygen atoms (#NandO)	13
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
P02766	TTR	Transthyretin	T86462	SEA
P05067	APP	Beta amyloid A4 protein	T87024	SwissTargetPrediction
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SwissTargetPrediction
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
P15121	AKR1B1	Aldose reductase	T26623	SwissTargetPrediction
P08253	MMP2	Matrix metalloproteinase 2	T68251	SwissTargetPrediction
P45452	MMP13	Matrix metalloproteinase 13	T34296	SwissTargetPrediction
Q05655	PRKCD	Protein kinase C delta	T44861	SwissTargetPrediction
P39900	MMP12	Matrix metalloproteinase 12	T03500	SwissTargetPrediction
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
O43826	SLC37A4	Glucose-6-phosphate translocase	T47306	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T86462	DI0026	Amyloidosis	[ICD-11: 5D00]	P02766	TTR
T87024	DI0025	Alzheimer disease	[ICD-11: 8A20]	P05067	APP
T87024	DI0122	Diagnostic imaging	[ICD-11: N.A.]	P05067	APP
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T26623	DI0298	Neuropathy	[ICD-11: 8C0Z]	P15121	AKR1B1
T26623	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P15121	AKR1B1
T68251	DI0238	Lung cancer	[ICD-11: 2C25]	P08253	MMP2
T34296	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P45452	MMP13
T44861	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	Q05655	PRKCD
T03500	DI0037	Asthma	[ICD-11: CA23]	P39900	MMP12
T03500	DI0238	Lung cancer	[ICD-11: 2C25]	P39900	MMP12
T03500	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P39900	MMP12
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR