Compound ID	CDAMM02650
Common name	Diaspanoside B
IUPAC name	3,6,9-trimethylidene-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Molecular formula	C₂₁H₂₈O₈

Experimental data

Retention time	8.01
Adduct	[M+H]+
Actual mz	409.189
Theoretical mz	409.185
Error	9.59
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.434

Identifiers and class information

Inchi key	NFPFDUCKBQMYPB-DWQSONATNA-N
Smiles	O=C1OC2C(C1=C)CC(OC3OC(CO)C(O)C(O)C3O)C(=C)C4CCC(=C)C24
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00020764
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14733678
PlantCyc ID
UNPD ID	UNPD111075
Coconut ID	CNP0234550
LipidMAPS ID
NANPDB ID	NANPDB_5952

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)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	408.447
Computed dipole moment(dipole)	11.339
Total solvent accessible surface area (SASA)	639.704
Hydrophobic component of SASA (FOSA)	352.205
Hydrophilic component of SASA (FISA)	212.819
Pie component of the SASA (PISA)	74.679
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1210.09
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	13.2
Free energy of solvation of dipole (dip^2/V)	0.106249
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0412691
Globularity descriptor (glob)	0.858481
Predicted polarizability in cubic angstroms (QPpolrz)	37.85
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.407
Predicted octanol/gas partition coefficient (QPlogPoct)	26.983
Predicted water/gas partition coefficient (QPlogPw)	20.31
Predicted octanol/water partition coefficient (QPlogPo/w)	0.007
Predicted aqueous solubility (QPlogS)	-2.645
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.503
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.178
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	95.002
Predicted brain/blood partition coefficient (QPlogBB)	-1.844
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	38.851
Predicted skin permeability, log Kp (QPlogKp)	-4.411
PM3 calculated ionization potential (IP(ev))	9.876
PM3 calculated electron affinity (EA(eV))	0.101
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.689
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	62.384
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)	136.202
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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
Q9BZP6	CHIA	Acidic mammalian chitinase (by homology)	T51597	SEA
P32320	CDA	Cytidine deaminase (by homology)	T79027	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
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P05231	IL6	Interleukin-6	T32578	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T79027	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P32320	CDA
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
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
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
T32578	DI0028	Anemia	[ICD-11: 3A00-3A9Z]	P05231	IL6