Compound ID	CDAMM01047
Common name	Lotaustralin
IUPAC name	2-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
Molecular formula	C₁₁H₁₉NO₆

Experimental data

Retention time	13.73
Adduct	[M+H]+
Actual mz	262.13
Theoretical mz	262.128
Error	8.48
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2832

Identifiers and class information

Inchi key	WEWBWVMTOYUPHH-UHFFFAOYNA-N
Smiles	N#CC(OC1OC(CO)C(O)C(O)C1O)(C)CC
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum verum J. Presl

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

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0033865
KNApSAcK ID	C00001448
FooDB ID	FDB012049
DrugBank ID
ChEBI ID	CHEBI:6542
Pubchem Compound ID	4626626
PlantCyc ID	CPD-10277
UNPD ID	UNPD2629
Coconut ID	CNP0114245
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	9
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	261.274
Computed dipole moment(dipole)	7.371
Total solvent accessible surface area (SASA)	469.265
Hydrophobic component of SASA (FOSA)	246.52
Hydrophilic component of SASA (FISA)	220.806
Pie component of the SASA (PISA)	1.939
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	825.355
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	10.75
Free energy of solvation of dipole (dip^2/V)	0.0658314
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0458163
Globularity descriptor (glob)	0.906792
Predicted polarizability in cubic angstroms (QPpolrz)	21.116
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.591
Predicted octanol/gas partition coefficient (QPlogPoct)	19.152
Predicted water/gas partition coefficient (QPlogPw)	16.825
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.249
Predicted aqueous solubility (QPlogS)	-1.989
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.866
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.049
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	79.799
Predicted brain/blood partition coefficient (QPlogBB)	-1.769
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	32.177
Predicted skin permeability, log Kp (QPlogKp)	-4.718
PM3 calculated ionization potential (IP(ev))	10.669
PM3 calculated electron affinity (EA(eV))	-0.982
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.995
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	53.676
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)	124.469
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

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
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P11717	IGF2R	Insulin-like growth factor II receptor	T59550	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
T59550	DI0146	Fibrosis	[ICD-11: GA14-GC01]	P11717	IGF2R
T59550	DI0368	Sarcoidosis	[ICD-11: 4B20]	P11717	IGF2R