Compound ID	CDAMM01524
Common name	23-O-beta-D-Glucopyranosyl-25-methyldolichosterone
IUPAC name	2,3-dihydroxy-17-[3-hydroxy-6,6-dimethyl-5-methylidene-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Molecular formula	C₃₅H₅₈O₁₀

Experimental data

Retention time	10.83
Adduct	[M+H]+
Actual mz	639.419
Theoretical mz	639.41
Error	13.49
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.95

Identifiers and class information

Inchi key	NLNNWFCVCWSYSK-KZSJBWCONA-N
Smiles	O=C1CC2C3CCC(C(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C(=C)C(C)(C)C)C3(C)CCC2C5(C)CC(O)C(O)CC15
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
KNApSAcK ID	C00000204
FooDB ID	FDB001422
DrugBank ID
ChEBI ID
Pubchem Compound ID	14607935
PlantCyc ID
UNPD ID
Coconut ID	CNP0359826
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	638.837
Computed dipole moment(dipole)	9.07
Total solvent accessible surface area (SASA)	915.385
Hydrophobic component of SASA (FOSA)	589.624
Hydrophilic component of SASA (FISA)	315.754
Pie component of the SASA (PISA)	10.008
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1886.7
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	17.3
Free energy of solvation of dipole (dip^2/V)	0.0436022
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0500024
Globularity descriptor (glob)	0.806671
Predicted polarizability in cubic angstroms (QPpolrz)	59.816
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.322
Predicted octanol/gas partition coefficient (QPlogPoct)	40.653
Predicted water/gas partition coefficient (QPlogPw)	28.122
Predicted octanol/water partition coefficient (QPlogPo/w)	1.124
Predicted aqueous solubility (QPlogS)	-4.251
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.949
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.708
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	10.037
Predicted brain/blood partition coefficient (QPlogBB)	-3.576
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3.422
Predicted skin permeability, log Kp (QPlogKp)	-5.863
PM3 calculated ionization potential (IP(ev))	10.294
PM3 calculated electron affinity (EA(eV))	-0.583
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-0.294
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	25.537
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)	187.51
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
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
Q9UHC9	NPC1L1	Niemann-Pick C1-like protein 1	T33901	SEA
Q8TDU6	GPBAR1	G-protein coupled bile acid receptor 1	T86273	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P14679	TYR	Tyrosinase	T97035	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T33901	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q9UHC9	NPC1L1
T86273	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q8TDU6	GPBAR1
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR