Compound ID	CDAMM02784
Common name	Cephalezomine F
IUPAC name	1-O-(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 4-O-methyl 2,3-dihydroxy-2-(4-methylpentyl)butanedioate
Molecular formula	C₂₉H₃₉NO₉

Experimental data

Retention time	6.32
Adduct	[M+H]+
Actual mz	546.27
Theoretical mz	546.269
Error	2.06
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.741

Identifiers and class information

Inchi key	YVQZPPMOICERRA-HIGAYMJONA-N
Smiles	O=C(OC)C(O)C(O)(C(=O)OC1C(OC)=CC23N(CCC4=CC=5OCOC5C=C4C12)CCC3)CCCC(C)C
Superclass	Alkaloids and derivatives
Class	Cephalotaxus alkaloids

Plant source

Convolvulus prostratus Forssk.

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00027318
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74983641
PlantCyc ID
UNPD ID	UNPD171540
Coconut ID	CNP0160921
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	11
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	545.628
Computed dipole moment(dipole)	2.764
Total solvent accessible surface area (SASA)	780.442
Hydrophobic component of SASA (FOSA)	583.681
Hydrophilic component of SASA (FISA)	93.028
Pie component of the SASA (PISA)	103.733
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1589.79
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	7.7
Free energy of solvation of dipole (dip^2/V)	0.0048054
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.844081
Predicted polarizability in cubic angstroms (QPpolrz)	51.397
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.145
Predicted octanol/gas partition coefficient (QPlogPoct)	21.023
Predicted water/gas partition coefficient (QPlogPw)	8.094
Predicted octanol/water partition coefficient (QPlogPo/w)	4.868
Predicted aqueous solubility (QPlogS)	-3.965
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.536
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.276
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	324.051
Predicted brain/blood partition coefficient (QPlogBB)	-0.571
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	161.905
Predicted skin permeability, log Kp (QPlogKp)	-3.875
PM3 calculated ionization potential (IP(ev))	8.848
PM3 calculated electron affinity (EA(eV))	-0.118
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.706
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.423
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)	121.564
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q7RTX1	TAS1R1	Taste receptor	T41263	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T41263	DI0078	Cholera	[ICD-11: 1A00]	Q7RTX1	TAS1R1