Compound ID	CDAMM00095
Common name	Deidaclin
IUPAC name	(1R)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile
Molecular formula	C₁₂H₁₇NO₆

Experimental data

Retention time	6
Adduct	[M+H]+
Actual mz	272.113
Theoretical mz	272.113
Error	0.88
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.877

Identifiers and class information

Inchi key	HBCFZAXOSTUEHA-HUZGHUANNA-N
Smiles	C1CC(C=C1)(C#N)OC2C(C(C(C(O2)CO)O)O)O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID	C00001441
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:4373
Pubchem Compound ID	73604
PlantCyc ID
UNPD ID	UNPD42362
Coconut ID	CNP0264430
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	271.269
Computed dipole moment(dipole)	4.125
Total solvent accessible surface area (SASA)	489.311
Hydrophobic component of SASA (FOSA)	198.019
Hydrophilic component of SASA (FISA)	206.223
Pie component of the SASA (PISA)	85.069
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	839.281
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	10.75
Free energy of solvation of dipole (dip^2/V)	0.0202707
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0439393
Globularity descriptor (glob)	0.879397
Predicted polarizability in cubic angstroms (QPpolrz)	23.11
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.033
Predicted octanol/gas partition coefficient (QPlogPoct)	19.251
Predicted water/gas partition coefficient (QPlogPw)	17.56
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.043
Predicted aqueous solubility (QPlogS)	-2.344
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.109
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.889
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	109.721
Predicted brain/blood partition coefficient (QPlogBB)	-1.696
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	45.396
Predicted skin permeability, log Kp (QPlogKp)	-4.252
PM3 calculated ionization potential (IP(ev))	10.256
PM3 calculated electron affinity (EA(eV))	-0.513
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.994
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	57.357
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)	127.782
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
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

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