Compound ID	CDAMM01265
Common name	Broussonetine M1
IUPAC name	2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
Molecular formula	C₁₈H₃₇NO₅

Experimental data

Retention time	13.81
Adduct	[M+NH4]+
Actual mz	365.305
Theoretical mz	365.301
Error	11.71
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0306

Identifiers and class information

Inchi key	RESBTRYGXXYJTJ-ZVLROGMONA-N
Smiles	OCCCCC(O)CCCCCCCCC1NC(CO)C(O)C1O
Superclass	Organoheterocyclic compounds
Class	Pyrrolidines

Plant source

External sources

HMDB ID
KNApSAcK ID	C00032772
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85292330
PlantCyc ID
UNPD ID	UNPD115315
Coconut ID	CNP0204023
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	19
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	347.494
Computed dipole moment(dipole)	3.861
Total solvent accessible surface area (SASA)	744.582
Hydrophobic component of SASA (FOSA)	504.882
Hydrophilic component of SASA (FISA)	239.7
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1295.4
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	10
Free energy of solvation of dipole (dip^2/V)	0.0115061
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0328975
Globularity descriptor (glob)	0.771831
Predicted polarizability in cubic angstroms (QPpolrz)	33.488
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.45
Predicted octanol/gas partition coefficient (QPlogPoct)	24.645
Predicted water/gas partition coefficient (QPlogPw)	17.588
Predicted octanol/water partition coefficient (QPlogPo/w)	0.35
Predicted aqueous solubility (QPlogS)	-1.657
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.3
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.95
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	13.174
Predicted brain/blood partition coefficient (QPlogBB)	-2.866
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5.08
Predicted skin permeability, log Kp (QPlogKp)	-6.176
PM3 calculated ionization potential (IP(ev))	9.426
PM3 calculated electron affinity (EA(eV))	-2.246
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.785
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	36.079
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)	123.85
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)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names