Compound ID	CDAMM02457
Common name	3-O-D-glucosyl-brassicasterol
IUPAC name	2-[[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₃₄H₅₆O₆

Experimental data

Retention time	5.44
Adduct	[M+H]+
Actual mz	561.415
Theoretical mz	561.415
Error	0.49
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4996

Identifiers and class information

Inchi key	ILUZPRRJJSFYEH-UHFFFAOYNA-N
Smiles	OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(C)C(C)C)C)C3(C)CC2)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID
FooDB ID	FDB030447
DrugBank ID
ChEBI ID
Pubchem Compound ID	75967394
PlantCyc ID	CPD-13084
UNPD ID
Coconut ID	CNP0141259
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	11
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	560.813
Computed dipole moment(dipole)	3.776
Total solvent accessible surface area (SASA)	897.152
Hydrophobic component of SASA (FOSA)	751.399
Hydrophilic component of SASA (FISA)	136.418
Pie component of the SASA (PISA)	9.334
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1795.07
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	10.2
Free energy of solvation of dipole (dip^2/V)	0.007945
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0227386
Globularity descriptor (glob)	0.796198
Predicted polarizability in cubic angstroms (QPpolrz)	58.711
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.698
Predicted octanol/gas partition coefficient (QPlogPoct)	30.718
Predicted water/gas partition coefficient (QPlogPw)	16.349
Predicted octanol/water partition coefficient (QPlogPo/w)	4.915
Predicted aqueous solubility (QPlogS)	-6.753
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.403
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.874
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	503.785
Predicted brain/blood partition coefficient (QPlogBB)	-1.534
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	235.783
Predicted skin permeability, log Kp (QPlogKp)	-2.945
PM3 calculated ionization potential (IP(ev))	9.165
PM3 calculated electron affinity (EA(eV))	-1.167
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.881
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.128
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)	95.896
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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
Q15125	EBP	Anti-estrogen binding site (AEBS)	T25317	SEA
Q16739	UGCG	Ceramide glucosyltransferase	T14908	SEA
P31213	SRD5A2	Steroid 5-alpha-reductase 2	T71390	SEA
P10275	AR	Androgen Receptor	T11211	SEA
Q92731	ESR2	Estrogen receptor beta	T80896	SEA
P08185	SERPINA6	Corticosteroid binding globulin	T88452	SEA
Q9UHC9	NPC1L1	Niemann-Pick C1-like protein 1	T33901	SEA
P03372	ESR1	Estrogen receptor alpha	T02506	SEA
Q13133	NR1H3	LXR-alpha	T52297	SEA
P11413	G6PD	Glucose-6-phosphate 1-dehydrogenase	T63484	SEA
P05093	CYP17A1	Cytochrome P450 17A1	T89041	SEA
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
Q9Y251	HPSE	Heparanase	T47623	SEA
P60568	IL2	Interleukin-2	T61698	SwissTargetPrediction and SEA
P35398	RORA	Nuclear receptor ROR-alpha	T43206	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P54756	EPHA5	Ephrin type-A receptor 5	T18474	SEA
P54764	EPHA4	Ephrin type-A receptor 4	T70234	SEA
P54753	EPHB3	Ephrin type-B receptor 3	T56121	SEA
P29322	EPHA8	Ephrin type-A receptor 8	T58266	SEA
Q15375	EPHA7	Ephrin type-A receptor 7	T57006	SEA
O15439	ABCC4	Multidrug resistance protein 4	T39919	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25317	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q15125	EBP
T14908	DI0242	Lysosomal disease	[ICD-11: 5C56]	Q16739	UGCG
T14908	DI0257	Metabolic disorder	[ICD-11: 5C50-5D2Z]	Q16739	UGCG
T71390	DI0348	Prostate hyperplasia	[ICD-11: GA90]	P31213	SRD5A2
T11211	DI0005	Acne vulgaris	[ICD-11: ED80]	P10275	AR
T11211	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P10275	AR
T11211	DI0021	Alcoholic liver disease	[ICD-11: DB94]	P10275	AR
T11211	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P10275	AR
T11211	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P10275	AR
T11211	DI0145	Female pelvic pain	[ICD-11: GA34]	P10275	AR
T11211	DI0194	Hypo-osmolality/hyponatraemia	[ICD-11: 5C72]	P10275	AR
T11211	DI0237	Low bone mass disorder	[ICD-11: FB83]	P10275	AR
T11211	DI0247	Mammary tumour	[ICD-11: 2C60-2C6Z]	P10275	AR
T11211	DI0346	Prostate cancer	[ICD-11: 2C82]	P10275	AR
T11211	DI0401	Testicular dysfunction	[ICD-11: 5A81]	P10275	AR
T80896	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q92731	ESR2
T80896	DI0108	Cushing syndrome	[ICD-11: 5A70]	Q92731	ESR2
T80896	DI0254	Menopausal disorder	[ICD-11: GA30]	Q92731	ESR2
T80896	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	Q92731	ESR2
T88452	DI0037	Asthma	[ICD-11: CA23]	P08185	SERPINA6
T88452	DI0339	Postoperative inflammation	[ICD-11: 1A00-CA43]	P08185	SERPINA6
T88452	DI0362	Respiratory system disease	[ICD-11: CB40-CB7Z]	P08185	SERPINA6
T33901	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q9UHC9	NPC1L1
T02506	DI0106	COVID-19	[ICD-11: 1D6Y]	P03372	ESR1
T52297	DI0117	Depression	[ICD-11: 6A70-6A7Z]	Q13133	NR1H3
T63484	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P11413	G6PD
T89041	DI0346	Prostate cancer	[ICD-11: 2C82]	P05093	CYP17A1
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
T47623	DI0020	African trypanosomiasis	[ICD-11: 1F51]	Q9Y251	HPSE
T47623	DI0310	Ocular disease	[ICD-11: N.A.]	Q9Y251	HPSE
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T43206	DI0235	Liver cancer	[ICD-11: 2C12]	P35398	RORA
T43206	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P35398	RORA
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
T70234	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P54764	EPHA4