Compound ID	CDAMM02021
Common name	Neogitogenin 3-[glucosyl-(1->2)-glucosyl-(1->4)-galactoside]
IUPAC name	2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5\',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2\'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₄₅H₇₄O₁₉

Experimental data

Retention time	17.87
Adduct	[M+Na]+
Actual mz	941.477
Theoretical mz	941.471
Error	6.04
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6261

Identifiers and class information

Inchi key	CGORMVKERVDQKF-UHFFFAOYNA-N
Smiles	OCC1OC(OC2C(O)C(O)C(OC2OC3C(O)C(O)C(OC4CC5CCC6C(CCC7(C)C6CC8OC9(OCC(C)CC9)C(C)C87)C5(C)CC4O)OC3CO)CO)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0041134
KNApSAcK ID
FooDB ID	FDB021017
DrugBank ID
ChEBI ID
Pubchem Compound ID	73800783
PlantCyc ID
UNPD ID	UNPD179470
Coconut ID	CNP0314600
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	16
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)	20
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	919.068
Computed dipole moment(dipole)	5.273
Total solvent accessible surface area (SASA)	1144.98
Hydrophobic component of SASA (FOSA)	809.333
Hydrophilic component of SASA (FISA)	335.649
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2471.85
Number of hydrogen bond donors (donorHB)	11
Number of hydrogen bond acceptors (accptHB)	30.4
Free energy of solvation of dipole (dip^2/V)	0.0112476
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0880585
Globularity descriptor (glob)	0.772173
Predicted polarizability in cubic angstroms (QPpolrz)	79.927
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.44
Predicted octanol/gas partition coefficient (QPlogPoct)	60.177
Predicted water/gas partition coefficient (QPlogPw)	46.4
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.099
Predicted aqueous solubility (QPlogS)	-3.126
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.031
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.218
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	6.5
Predicted brain/blood partition coefficient (QPlogBB)	-4.395
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.14
Predicted skin permeability, log Kp (QPlogKp)	-5.785
PM3 calculated ionization potential (IP(ev))	10.275
PM3 calculated electron affinity (EA(eV))	-1.545
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-1.4
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)	274.18
Number of nitrogen and oxygen atoms (#NandO)	19
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
P07900	HSP90AA1	Heat shock protein HSP 90-alpha	T18477	SwissTargetPrediction
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
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P60842	EIF4A1	Eukaryotic initiation factor 4A-I	T86805	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T18477	DI0015	Acute upper respiratory infection	[ICD-11: CA07]	P07900	HSP90AA1
T18477	DI0037	Asthma	[ICD-11: CA23]	P07900	HSP90AA1
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
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T86805	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P60842	EIF4A1
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP