Compound ID	CDAMM01076
Common name	Schottenol 3-glucoside
IUPAC name	2-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₃₅H₆₀O₆

Experimental data

Retention time	17.84
Adduct	[M+Na]+
Actual mz	599.422
Theoretical mz	599.428
Error	9.54
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6822

Identifiers and class information

Inchi key	XWPUVGRUJWXYTP-UHFFFAOYNA-N
Smiles	OCC1OC(OC2CCC3(C)C4C(=CCC3C2)C5CCC(C(C)CCC(CC)C(C)C)C5(C)CC4)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0034185
KNApSAcK ID
FooDB ID	FDB012478
DrugBank ID
ChEBI ID
Pubchem Compound ID	12960489
PlantCyc ID
UNPD ID	UNPD1729
Coconut ID	CNP0159441
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	13
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	576.855
Computed dipole moment(dipole)	3.65
Total solvent accessible surface area (SASA)	979.301
Hydrophobic component of SASA (FOSA)	794.72
Hydrophilic component of SASA (FISA)	167.981
Pie component of the SASA (PISA)	16.6
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1887.95
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	10.2
Free energy of solvation of dipole (dip^2/V)	0.0070558
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0208312
Globularity descriptor (glob)	0.754357
Predicted polarizability in cubic angstroms (QPpolrz)	61.213
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.219
Predicted octanol/gas partition coefficient (QPlogPoct)	31.476
Predicted water/gas partition coefficient (QPlogPw)	16.369
Predicted octanol/water partition coefficient (QPlogPo/w)	5.226
Predicted aqueous solubility (QPlogS)	-7.794
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.719
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.586
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	252.893
Predicted brain/blood partition coefficient (QPlogBB)	-2.188
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	111.942
Predicted skin permeability, log Kp (QPlogKp)	-3.309
PM3 calculated ionization potential (IP(ev))	9.43
PM3 calculated electron affinity (EA(eV))	-1.066
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.983
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	74.636
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)	102.083
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
P40763	STAT3	Signal transducer and activator of transcription 3	T29130	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	SwissTargetPrediction and SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P14679	TYR	Tyrosinase	T97035	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T29130	DI0351	Psoriasis	[ICD-11: EA90]	P40763	STAT3
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
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR