Compound ID	CDAMM00206
Common name	Kelampayoside A
IUPAC name	(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
Molecular formula	C₂₀H₃₀O₁₃

Experimental data

Retention time	18.21
Adduct	[M+K]+
Actual mz	517.131
Theoretical mz	517.132
Error	1.33
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.7912

Identifiers and class information

Inchi key	CKGKQISENBKOCA-JJBAOENWNA-N
Smiles	COC1=CC(=CC(=C1OC)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0038714
KNApSAcK ID	C00030605
FooDB ID	FDB018122
DrugBank ID
ChEBI ID	CHEBI:68963
Pubchem Compound ID	10552637
PlantCyc ID
UNPD ID	UNPD31256
Coconut ID	CNP0111688
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)	15
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	478.449
Computed dipole moment(dipole)	7.952
Total solvent accessible surface area (SASA)	720.381
Hydrophobic component of SASA (FOSA)	442.998
Hydrophilic component of SASA (FISA)	225.155
Pie component of the SASA (PISA)	52.227
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1351.35
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	17.35
Free energy of solvation of dipole (dip^2/V)	0.0467893
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0589947
Globularity descriptor (glob)	0.82057
Predicted polarizability in cubic angstroms (QPpolrz)	38.794
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.079
Predicted octanol/gas partition coefficient (QPlogPoct)	31.341
Predicted water/gas partition coefficient (QPlogPw)	25.908
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.018
Predicted aqueous solubility (QPlogS)	-1.829
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.565
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.684
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	72.569
Predicted brain/blood partition coefficient (QPlogBB)	-2.57
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	29.037
Predicted skin permeability, log Kp (QPlogKp)	-4.045
PM3 calculated ionization potential (IP(ev))	8.783
PM3 calculated electron affinity (EA(eV))	-0.372
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-1.287
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	28.374
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)	181.3
Number of nitrogen and oxygen atoms (#NandO)	13
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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
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
P16109	SELP	P-selectin	T10965	SEA
P14151	SELL	Leukocyte adhesion molecule-1	T60526	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	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
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
T10965	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P16109	SELP
T10965	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	P16109	SELP
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
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1