Compound ID	CDAMM01514
Common name	Aginoside progenin
IUPAC name	2-[6-(15,19-dihydroxy-5\',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2\'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₃₉H₆₄O₁₅

Experimental data

Retention time	4.56
Adduct	[M+H]+
Actual mz	773.438
Theoretical mz	773.432
Error	6.88
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4965

Identifiers and class information

Inchi key	DQLBLHWGFPEMQR-UHFFFAOYNA-N
Smiles	OCC1OC(OC2C(O)C(O)C(OC3CC4C(O)CC5C(CCC6(C)C5CC7OC8(OCC(C)CC8)C(C)C76)C4(C)CC3O)OC2CO)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0034595
KNApSAcK ID
FooDB ID	FDB013111
DrugBank ID
ChEBI ID
Pubchem Compound ID	14187140
PlantCyc ID
UNPD ID	UNPD20511
Coconut ID	CNP0119984
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	13
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)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	772.926
Computed dipole moment(dipole)	7.731
Total solvent accessible surface area (SASA)	1040.09
Hydrophobic component of SASA (FOSA)	752.269
Hydrophilic component of SASA (FISA)	287.823
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2144.31
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	23.6
Free energy of solvation of dipole (dip^2/V)	0.0278703
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0680709
Globularity descriptor (glob)	0.773187
Predicted polarizability in cubic angstroms (QPpolrz)	70.03
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.004
Predicted octanol/gas partition coefficient (QPlogPoct)	50.104
Predicted water/gas partition coefficient (QPlogPw)	37.298
Predicted octanol/water partition coefficient (QPlogPo/w)	0.12
Predicted aqueous solubility (QPlogS)	-4.318
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.014
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.202
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	18.47
Predicted brain/blood partition coefficient (QPlogBB)	-3.55
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.616
Predicted skin permeability, log Kp (QPlogKp)	-5.384
PM3 calculated ionization potential (IP(ev))	10.275
PM3 calculated electron affinity (EA(eV))	-1.75
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.817
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	11.439
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)	223.068
Number of nitrogen and oxygen atoms (#NandO)	15
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™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
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	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
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
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
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP