Compound ID	CDAMM02217
Common name	Dichotomoside B
IUPAC name	3-[3-[5-(3-butoxy-3-oxopropyl)-3-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid
Molecular formula	C₃₀H₄₀O₁₃

Experimental data

Retention time	4.75
Adduct	[2M+NH4]+
Actual mz	1234.53
Theoretical mz	1234.53
Error	0.14
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2038

Identifiers and class information

Inchi key	CQJZSGNCDIJTLR-ACSYHXPKNA-N
Smiles	O=C(O)CCC1=CC(OC)=C(O)C(=C1)C=2C=C(C=C(OC)C2OC3OC(CO)C(O)C(O)C3O)CCC(=O)OCCCC
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00031743
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	72981835
PlantCyc ID
UNPD ID	UNPD106026
Coconut ID	CNP0221195
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	20
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	608.638
Computed dipole moment(dipole)	5.486
Total solvent accessible surface area (SASA)	848.859
Hydrophobic component of SASA (FOSA)	520.797
Hydrophilic component of SASA (FISA)	280.188
Pie component of the SASA (PISA)	47.874
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1716.89
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	15.5
Free energy of solvation of dipole (dip^2/V)	0.0175321
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0447272
Globularity descriptor (glob)	0.816878
Predicted polarizability in cubic angstroms (QPpolrz)	50.171
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.626
Predicted octanol/gas partition coefficient (QPlogPoct)	34.175
Predicted water/gas partition coefficient (QPlogPw)	23.637
Predicted octanol/water partition coefficient (QPlogPo/w)	1.765
Predicted aqueous solubility (QPlogS)	-2.993
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.858
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.916
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	5.527
Predicted brain/blood partition coefficient (QPlogBB)	-3.441
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.284
Predicted skin permeability, log Kp (QPlogKp)	-4.595
PM3 calculated ionization potential (IP(ev))	8.946
PM3 calculated electron affinity (EA(eV))	0.309
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-0.723
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	11.692
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)	213.01
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
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
O43868	SLC28A2	Sodium/nucleoside cotransporter 2	T94627	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
P17931	LGALS3	Galectin-3	T72038	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
O00398	P2RY10	Putative P2Y purinoceptor 10	T00488	SEA
P05231	IL6	Interleukin-6	T32578	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
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
T32578	DI0028	Anemia	[ICD-11: 3A00-3A9Z]	P05231	IL6
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1