Compound ID	CDAMM02704
Common name	Incarvillateine E
IUPAC name	bis(2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-[(2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl)oxy]pent-3-enyl]cyclobutane-1,3-dicarboxylate
Molecular formula	C₅₃H₈₁N₃O₈

Experimental data

Retention time	23.35
Adduct	[M+H]+
Actual mz	888.602
Theoretical mz	888.609
Error	8.64
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1494

Identifiers and class information

Inchi key	LKEOSIWTLAAPOY-HBUQSDBONA-N
Smiles	O=C(OC1CC2C(C)CN(C)CC2C1C)C=C(C)CCC3C(C(=O)OC4CC5C(C)CN(C)CC5C4C)C(C6=CC=C(O)C(OC)=C6)C3(C(=O)OC7CC8C(C)CN(C)CC8C7C)C
Superclass	Benzenoids
Class	Phenols

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00031880
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73008637
PlantCyc ID
UNPD ID	UNPD132064
Coconut ID	CNP0251577
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	12
Number of non-conjugated amine groups (#amine)	3
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)	2
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	888.238
Computed dipole moment(dipole)	3.634
Total solvent accessible surface area (SASA)	1278.22
Hydrophobic component of SASA (FOSA)	1115.13
Hydrophilic component of SASA (FISA)	107.672
Pie component of the SASA (PISA)	55.418
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2723.82
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	13.5
Free energy of solvation of dipole (dip^2/V)	0.0048476
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0105616
Globularity descriptor (glob)	0.737926
Predicted polarizability in cubic angstroms (QPpolrz)	96.319
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.649
Predicted octanol/gas partition coefficient (QPlogPoct)	41.307
Predicted water/gas partition coefficient (QPlogPw)	16.24
Predicted octanol/water partition coefficient (QPlogPo/w)	8.398
Predicted aqueous solubility (QPlogS)	-8.576
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.861
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-8.215
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	14.64
Predicted brain/blood partition coefficient (QPlogBB)	-0.621
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.969
Predicted skin permeability, log Kp (QPlogKp)	-6.378
PM3 calculated ionization potential (IP(ev))	9
PM3 calculated electron affinity (EA(eV))	0.152
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	2.72
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	58.104
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)	135.402
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	3

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