Compound ID	CDAMM02310
Common name	Brachystamide B
IUPAC name	15-(1,3-benzodioxol-5-yl)-N-butan-2-ylpentadeca-2,4,14-trienamide
Molecular formula	C₂₆H₃₇NO₃

Experimental data

Retention time	7.5
Adduct	[M+H]+
Actual mz	412.284
Theoretical mz	412.284
Error	0.3
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1596

Identifiers and class information

Inchi key	LTJAHMIACAATBL-CJPITNSQNA-N
Smiles	O=C(C=CC=CCCCCCCCCC=CC1=CC=C2OCOC2=C1)NC(C)CC
Superclass	Organoheterocyclic compounds
Class	Benzodioxoles

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00029847
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163104950
PlantCyc ID
UNPD ID
Coconut ID	CNP0425128
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)	15
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	411.583
Computed dipole moment(dipole)	3.471
Total solvent accessible surface area (SASA)	883.485
Hydrophobic component of SASA (FOSA)	647.353
Hydrophilic component of SASA (FISA)	38.37
Pie component of the SASA (PISA)	197.762
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1542.81
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0078075
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0045275
Globularity descriptor (glob)	0.730869
Predicted polarizability in cubic angstroms (QPpolrz)	47.846
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.995
Predicted octanol/gas partition coefficient (QPlogPoct)	18.412
Predicted water/gas partition coefficient (QPlogPw)	5.547
Predicted octanol/water partition coefficient (QPlogPo/w)	7.279
Predicted aqueous solubility (QPlogS)	-8.474
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.465
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.83
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4285.85
Predicted brain/blood partition coefficient (QPlogBB)	-0.819
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2385.1
Predicted skin permeability, log Kp (QPlogKp)	-0.09
PM3 calculated ionization potential (IP(ev))	8.754
PM3 calculated electron affinity (EA(eV))	0.464
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	1.401
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	55.183
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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
Q16739	UGCG	Ceramide glucosyltransferase	T14908	SEA
Q8NER1	TRPV1	Vanilloid receptor	T83193	SEA
P20701	ITGAL	Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2	T35640	SEA
Q15078	CDK5R1	Cyclin-dependent kinase 5/CDK5 activator 1	T09513	SEA
Q00535	CDK5	Cyclin-dependent kinase 5/CDK5 activator 1	T20973	SEA
Q92630	DYRK2	Dual-specificity tyrosine-phosphorylation regulated kinase 2	T39486	SEA
Q7RTX1	TAS1R1	Taste receptor	T41263	SEA
P05107	ITGB2	Integrin beta-2	T10513	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T14908	DI0242	Lysosomal disease	[ICD-11: 5C56]	Q16739	UGCG
T14908	DI0257	Metabolic disorder	[ICD-11: 5C50-5D2Z]	Q16739	UGCG
T83193	DI0163	General pain disorder	[ICD-11: 8E43]	Q8NER1	TRPV1
T35640	DI0351	Psoriasis	[ICD-11: EA90]	P20701	ITGAL
T35640	DI0436	Visual system disease	[ICD-11: 9E1Z]	P20701	ITGAL
T20973	DI0308	Obesity	[ICD-11: 5B80-5B81]	Q00535	CDK5
T41263	DI0078	Cholera	[ICD-11: 1A00]	Q7RTX1	TAS1R1
T10513	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	P05107	ITGB2