Compound ID	CDAMM00183
Common name	1,25-Dihydroxyvitamin D3-26,23-lactone
IUPAC name	(3R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one
Molecular formula	C₂₇H₄₀O₅

Experimental data

Retention time	37.35
Adduct	[M+H]+
Actual mz	445.295
Theoretical mz	445.295
Error	0.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2106

Identifiers and class information

Inchi key	WMYIVSWWSRCZFA-RWVJFQLJSA-N
Smiles	CC(CC1CC(C(=O)O1)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

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

External sources

HMDB ID	HMDB0000969
KNApSAcK ID
FooDB ID	FDB022344
DrugBank ID
ChEBI ID	CHEBI:47837
Pubchem Compound ID	6438368
PlantCyc ID
UNPD ID
Coconut ID	CNP0032953
LipidMAPS ID	LMST03020122
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)	9
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	444.61
Computed dipole moment(dipole)	6.207
Total solvent accessible surface area (SASA)	768.151
Hydrophobic component of SASA (FOSA)	551.35
Hydrophilic component of SASA (FISA)	186.208
Pie component of the SASA (PISA)	30.594
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1452.08
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	7.15
Free energy of solvation of dipole (dip^2/V)	0.026529
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.016122
Globularity descriptor (glob)	0.807319
Predicted polarizability in cubic angstroms (QPpolrz)	46.471
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.918
Predicted octanol/gas partition coefficient (QPlogPoct)	23.836
Predicted water/gas partition coefficient (QPlogPw)	12.494
Predicted octanol/water partition coefficient (QPlogPo/w)	3.849
Predicted aqueous solubility (QPlogS)	-5.971
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.491
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.796
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	169.86
Predicted brain/blood partition coefficient (QPlogBB)	-1.884
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	72.806
Predicted skin permeability, log Kp (QPlogKp)	-3.979
PM3 calculated ionization potential (IP(ev))	8.763
PM3 calculated electron affinity (EA(eV))	0.168
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.683
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	89.396
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)	103.795
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
P11473	VDR	Vitamin D receptor	T34234	SEA
P23415	GLRA1	Glycine receptor subunit alpha-1	T50269	SEA
Q07973	CYP24A1	Cytochrome P450 24A1	T92458	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T34234	DI0083	Chronic kidney disease	[ICD-11: GB61]	P11473	VDR
T34234	DI0171	Hair/hair growth developmental defect	[ICD-11: LC30]	P11473	VDR
T34234	DI0189	Hyper-parathyroidism	[ICD-11: 5A51]	P11473	VDR
T34234	DI0195	Hypo-parathyroidism	[ICD-11: 5A50]	P11473	VDR
T34234	DI0266	Mineral deficiency	[ICD-11: 5B5K]	P11473	VDR
T34234	DI0351	Psoriasis	[ICD-11: EA90]	P11473	VDR
T34234	DI0437	Vitamin deficiency	[ICD-11: 5B55-5B5F]	P11473	VDR
T50269	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	P23415	GLRA1
T92458	DI0351	Psoriasis	[ICD-11: EA90]	Q07973	CYP24A1