Compound ID	CDAMM02885
Common name	(3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside]
IUPAC name	[6-[[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[2-methyl-1-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular formula	C₄₉H₇₀O₂₁

Experimental data

Retention time	5.3
Adduct	[M+H]+
Actual mz	995.449
Theoretical mz	995.448
Error	0.73
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1397

Identifiers and class information

Inchi key	UGYZEBXYEVENGE-SSZFMOIBNA-N
Smiles	O=C(OC1C(O)C(O)C(OCC2OC(OC(C=C)(C)CC=3C=C(C)CCC3C(=C)C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C2O)OC1C)C=CC6=CC=C(O)C(OC)=C6
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0040688
KNApSAcK ID
FooDB ID	FDB020487
DrugBank ID
ChEBI ID
Pubchem Compound ID	162972078
PlantCyc ID
UNPD ID
Coconut ID	CNP0243695
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	14
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)	28
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	995.079
Computed dipole moment(dipole)	8.186
Total solvent accessible surface area (SASA)	1238.63
Hydrophobic component of SASA (FOSA)	701.471
Hydrophilic component of SASA (FISA)	367.17
Pie component of the SASA (PISA)	169.985
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2722.45
Number of hydrogen bond donors (donorHB)	10
Number of hydrogen bond acceptors (accptHB)	31.45
Free energy of solvation of dipole (dip^2/V)	0.0246128
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0802935
Globularity descriptor (glob)	0.761257
Predicted polarizability in cubic angstroms (QPpolrz)	86.443
Predicted hexadecane/gas partition coefficient (QPlogPC16)	28.793
Predicted octanol/gas partition coefficient (QPlogPoct)	61.994
Predicted water/gas partition coefficient (QPlogPw)	45.801
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.039
Predicted aqueous solubility (QPlogS)	-2.674
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.742
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.206
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.266
Predicted brain/blood partition coefficient (QPlogBB)	-5.348
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.017
Predicted skin permeability, log Kp (QPlogKp)	-4.999
PM3 calculated ionization potential (IP(ev))	8.403
PM3 calculated electron affinity (EA(eV))	0.998
Number of likely metabolic reactions (#metab)	16
Prediction of binding to human serum albumin (QPlogKhsa)	-1.446
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)	299.255
Number of nitrogen and oxygen atoms (#NandO)	21
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
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P10636	MAPT	Microtubule-associated protein tau	T45593	SEA
Q04760	GLO1	Glyoxalase I	T88285	SEA
Q16236	NFE2L2	Nuclear factor erythroid 2-related factor 2	T88505	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
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
T88285	DI0210	Influenza	[ICD-11: 1E30-1E32]	Q04760	GLO1
T88505	DI0038	Ataxic disorder	[ICD-11: 8A03]	Q16236	NFE2L2