Compound ID	CDAMM02161
Common name	Mancinellin
IUPAC name	[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexadeca-2,4,6-trienoate
Molecular formula	C₃₆H₅₂O₈

Experimental data

Retention time	4.42
Adduct	[M+H]+
Actual mz	613.373
Theoretical mz	613.373
Error	0.29
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7541

Identifiers and class information

Inchi key	NEZVVESVXBEHTR-SZYWTWLZNA-N
Smiles	O=C(OC12CC(C)C3(O)C4C=C(C(=O)C4(O)C(O)C5(OC5C3C1C2(C)C)CO)C)C=CC=CC=CCCCCCCCCC
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00003451
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:6679
Pubchem Compound ID	5088572
PlantCyc ID
UNPD ID	UNPD10105
Coconut ID	CNP0167220
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	19
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	612.802
Computed dipole moment(dipole)	10.779
Total solvent accessible surface area (SASA)	1063.46
Hydrophobic component of SASA (FOSA)	790.408
Hydrophilic component of SASA (FISA)	190.356
Pie component of the SASA (PISA)	82.696
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2005.22
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	8.9
Free energy of solvation of dipole (dip^2/V)	0.0579453
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0118354
Globularity descriptor (glob)	0.723134
Predicted polarizability in cubic angstroms (QPpolrz)	62.685
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.899
Predicted octanol/gas partition coefficient (QPlogPoct)	28.932
Predicted water/gas partition coefficient (QPlogPw)	11.64
Predicted octanol/water partition coefficient (QPlogPo/w)	6.747
Predicted aqueous solubility (QPlogS)	-8.996
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.813
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.406
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	155.15
Predicted brain/blood partition coefficient (QPlogBB)	-3.008
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	66.016
Predicted skin permeability, log Kp (QPlogKp)	-2.912
PM3 calculated ionization potential (IP(ev))	9.436
PM3 calculated electron affinity (EA(eV))	1
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	1.395
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.747
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)	144.068
Number of nitrogen and oxygen atoms (#NandO)	8
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names