Compound ID	CDAMM02621
Common name	Jurubine
IUPAC name	2-[4-(16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₃₃H₅₇NO₈

Experimental data

Retention time	14.84
Adduct	[2M+Na]+
Actual mz	1213.8
Theoretical mz	1213.81
Error	1.83
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3135

Identifiers and class information

Inchi key	YEWUMIMAJWFDQG-UHFFFAOYNA-N
Smiles	OCC1OC(OCC(C)CCC2(O)OC3CC4C5CCC6CC(N)CCC6(C)C5CCC4(C)C3C2C)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0034194
KNApSAcK ID	C00051088
FooDB ID	FDB012490
DrugBank ID
ChEBI ID
Pubchem Compound ID	12304761
PlantCyc ID
UNPD ID	UNPD164908
Coconut ID	CNP0282478
LipidMAPS ID	LMST01070002
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
Number of non-conjugated amine groups (#amine)	1
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)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	595.815
Computed dipole moment(dipole)	6.175
Total solvent accessible surface area (SASA)	905.498
Hydrophobic component of SASA (FOSA)	656.074
Hydrophilic component of SASA (FISA)	249.424
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1810.09
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	12.7
Free energy of solvation of dipole (dip^2/V)	0.0210683
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0371078
Globularity descriptor (glob)	0.793251
Predicted polarizability in cubic angstroms (QPpolrz)	57.938
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.263
Predicted octanol/gas partition coefficient (QPlogPoct)	36.809
Predicted water/gas partition coefficient (QPlogPw)	23.489
Predicted octanol/water partition coefficient (QPlogPo/w)	2.213
Predicted aqueous solubility (QPlogS)	-4.289
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.732
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.604
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	10.654
Predicted brain/blood partition coefficient (QPlogBB)	-2.464
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4.038
Predicted skin permeability, log Kp (QPlogKp)	-6.931
PM3 calculated ionization potential (IP(ev))	9.407
PM3 calculated electron affinity (EA(eV))	-1.953
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.239
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	32.375
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)	156.425
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’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
P08185	SERPINA6	Corticosteroid binding globulin	T88452	SEA
Q8TDU6	GPBAR1	G-protein coupled bile acid receptor 1	T86273	SEA
P11413	G6PD	Glucose-6-phosphate 1-dehydrogenase	T63484	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P60842	EIF4A1	Eukaryotic initiation factor 4A-I	T86805	SEA
O15439	ABCC4	Multidrug resistance protein 4	T39919	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T86273	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q8TDU6	GPBAR1
T63484	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P11413	G6PD
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
T86805	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P60842	EIF4A1