Compound ID	CDAMM01321
Common name	Welloside
IUPAC name	[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
Molecular formula	C₃₁H₄₀O₁₈

Experimental data

Retention time	0.27
Adduct	[M+Na]+
Actual mz	723.217
Theoretical mz	723.21
Error	9.65
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9891

Identifiers and class information

Inchi key	DFJXYSIOLQFQOK-MIRHPONDNA-N
Smiles	O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(OC6OC(CO)C(O)C(O)C6O)C(OC)=C5
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum verum J. Presl

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00043118
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162973125
PlantCyc ID
UNPD ID	UNPD183407
Coconut ID	CNP0244774
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	11
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)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	700.646
Computed dipole moment(dipole)	8.523
Total solvent accessible surface area (SASA)	989.08
Hydrophobic component of SASA (FOSA)	460.04
Hydrophilic component of SASA (FISA)	352.419
Pie component of the SASA (PISA)	176.621
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1900.39
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	26.6
Free energy of solvation of dipole (dip^2/V)	0.038221
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0760668
Globularity descriptor (glob)	0.750174
Predicted polarizability in cubic angstroms (QPpolrz)	58.102
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.72
Predicted octanol/gas partition coefficient (QPlogPoct)	46.369
Predicted water/gas partition coefficient (QPlogPw)	38.983
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.518
Predicted aqueous solubility (QPlogS)	-2.005
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.063
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.417
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4.507
Predicted brain/blood partition coefficient (QPlogBB)	-4.877
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.44
Predicted skin permeability, log Kp (QPlogKp)	-5.376
PM3 calculated ionization potential (IP(ev))	8.805
PM3 calculated electron affinity (EA(eV))	0.714
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-2.051
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)	276.944
Number of nitrogen and oxygen atoms (#NandO)	18
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
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P05067	APP	Beta amyloid A4 protein	T87024	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P11388	TOP2A	DNA topoisomerase II alpha	T17048	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P52789	HK2	Hexokinase type II	T96685	SEA
P14151	SELL	Leukocyte adhesion molecule-1	T60526	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	SEA
P10636	MAPT	Microtubule-associated protein tau	T45593	SEA
Q04760	GLO1	Glyoxalase I	T88285	SEA
P09382	LGALS1	Galectin-1	T09544	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	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
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T87024	DI0025	Alzheimer disease	[ICD-11: 8A20]	P05067	APP
T87024	DI0122	Diagnostic imaging	[ICD-11: N.A.]	P05067	APP
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T17048	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P11388	TOP2A
T17048	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P11388	TOP2A
T17048	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P11388	TOP2A
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T96685	DI0133	Epidermal dysplasias	[ICD-11: EK90]	P52789	HK2
T60526	DI0037	Asthma	[ICD-11: CA23]	P14151	SELL
T60526	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P14151	SELL
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T95286	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P20916	MAG
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
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1