Compound ID	CDAMM02828
Common name	Dracunculifoside I
IUPAC name	[3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular formula	C₃₀H₃₆O₁₅

Experimental data

Retention time	18.11
Adduct	[M+H]+
Actual mz	637.208
Theoretical mz	637.212
Error	7.02
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5385

Identifiers and class information

Inchi key	DNTOGGCBATUQGV-YGJDHEKMNA-N
Smiles	O=C(OCC1(O)COC(OCC2OC(OC3=CC(=CC=C3O)CCC(=O)C)C(O)C(O)C2O)C1O)C=CC4=CC=C(O)C(O)=C4
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00032922
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85372691
PlantCyc ID
UNPD ID	UNPD27436
Coconut ID	CNP0189597
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)	21
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	636.605
Computed dipole moment(dipole)	6.966
Total solvent accessible surface area (SASA)	925.113
Hydrophobic component of SASA (FOSA)	290.901
Hydrophilic component of SASA (FISA)	401.234
Pie component of the SASA (PISA)	232.979
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1776.2
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	19.65
Free energy of solvation of dipole (dip^2/V)	0.0273173
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0600776
Globularity descriptor (glob)	0.76671
Predicted polarizability in cubic angstroms (QPpolrz)	53.67
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.168
Predicted octanol/gas partition coefficient (QPlogPoct)	41.299
Predicted water/gas partition coefficient (QPlogPw)	32.699
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.925
Predicted aqueous solubility (QPlogS)	-2.833
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.767
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.418
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.552
Predicted brain/blood partition coefficient (QPlogBB)	-5.253
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.455
Predicted skin permeability, log Kp (QPlogKp)	-6.077
PM3 calculated ionization potential (IP(ev))	8.793
PM3 calculated electron affinity (EA(eV))	0.906
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-1.246
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)	258.626
Number of nitrogen and oxygen atoms (#NandO)	15
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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
P02766	TTR	Transthyretin	T86462	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P15121	AKR1B1	Aldose reductase	T26623	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P10636	MAPT	Microtubule-associated protein tau	T45593	SEA
Q16236	NFE2L2	Nuclear factor erythroid 2-related factor 2	T88505	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
Q8N183	NDUFAF2	HUMAN NADH:ubiquinone oxidoreductase complex assembly factor 2	T01453	SEA
Q9P0J0	NDUFA13	Mitochondrial complex I	T82391	SEA
Q9Y6M9	NDUFB9	HUMAN NADH:ubiquinone oxidoreductase subunit B9	T01465	SEA
Q8N183	NDUFAF2	HUMAN NADH:ubiquinone oxidoreductase complex assembly factor 2	T01453	SEA
P03897	MT-ND3	NADH dehydrogenase	T77195	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T86462	DI0026	Amyloidosis	[ICD-11: 5D00]	P02766	TTR
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T53378	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P22748	CA4
T53378	DI0166	Glaucoma	[ICD-11: 9C61]	P22748	CA4
T53378	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P22748	CA4
T26623	DI0298	Neuropathy	[ICD-11: 8C0Z]	P15121	AKR1B1
T26623	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P15121	AKR1B1
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T45593	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P10636	MAPT
T45593	DI0025	Alzheimer disease	[ICD-11: 8A20]	P10636	MAPT
T45593	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	P10636	MAPT
T88505	DI0038	Ataxic disorder	[ICD-11: 8A03]	Q16236	NFE2L2
T82391	DI0069	Cardiomyopathy	[ICD-11: BC43]	Q9P0J0	NDUFA13
T77195	DI0331	Parkinsonism	[ICD-11: 8A00]	P03897	MT-ND3