Compound ID	CDAMM00345
Common name	Panganensine X
IUPAC name	[(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol
Molecular formula	C₃₈H₄₆N₄O₂

Experimental data

Retention time	37.499
Adduct	[M+H]+
Actual mz	591.363
Theoretical mz	591.369
Error	10.74
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.66

Identifiers and class information

Inchi key	GJYRKYFELCXWRD-WIXLWLJMNA-N
Smiles	OCC1C2C(=CC)CN3CCC4(C5=CC(=CC=C5NC14)C(C6=CN7CCC89C=%10C=CC=CC%10NC9C(CO)C6CC78)C)C3C2
Superclass	Alkaloids and derivatives
Class	Strychnos alkaloids

Plant source

Pedalium murex L.

Moeroris amara (Schumach. & Thonn.) R.W.Bouman

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00028797
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	44559876
PlantCyc ID
UNPD ID	UNPD86112
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	590.807
Computed dipole moment(dipole)	4.313
Total solvent accessible surface area (SASA)	890.713
Hydrophobic component of SASA (FOSA)	511.782
Hydrophilic component of SASA (FISA)	130.797
Pie component of the SASA (PISA)	248.134
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1756.6
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	9.4
Free energy of solvation of dipole (dip^2/V)	0.0105906
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0211067
Globularity descriptor (glob)	0.790453
Predicted polarizability in cubic angstroms (QPpolrz)	62.02
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.063
Predicted octanol/gas partition coefficient (QPlogPoct)	31.923
Predicted water/gas partition coefficient (QPlogPw)	18.014
Predicted octanol/water partition coefficient (QPlogPo/w)	3.718
Predicted aqueous solubility (QPlogS)	-3.88
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.064
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-8.285
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	8.836
Predicted brain/blood partition coefficient (QPlogBB)	-0.457
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4.038
Predicted skin permeability, log Kp (QPlogKp)	-6.509
PM3 calculated ionization potential (IP(ev))	8.132
PM3 calculated electron affinity (EA(eV))	-0.42
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	1.082
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	52.695
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)	80.42
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