Compound ID	CDAMM02620
Common name	Cordifoline
IUPAC name	1-[[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-6-hydroxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
Molecular formula	C₂₈H₃₀N₂O₁₂

Experimental data

Retention time	7.03
Adduct	[M+H]+
Actual mz	587.189
Theoretical mz	587.187
Error	2.25
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0251

Identifiers and class information

Inchi key	HFPKTEZZZRPDQU-VZSBBVAFNA-N
Smiles	O=C(O)C=1N=C(C=2NC=3C=CC(O)=CC3C2C1)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4C=C)C(=O)OC
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00043406
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	12303934
PlantCyc ID
UNPD ID	UNPD14036
Coconut ID	CNP0266046
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	13
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	586.551
Computed dipole moment(dipole)	8.052
Total solvent accessible surface area (SASA)	838.596
Hydrophobic component of SASA (FOSA)	295.713
Hydrophilic component of SASA (FISA)	345.402
Pie component of the SASA (PISA)	197.482
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1611.75
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	17.65
Free energy of solvation of dipole (dip^2/V)	0.0402236
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0556853
Globularity descriptor (glob)	0.792765
Predicted polarizability in cubic angstroms (QPpolrz)	51.887
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.623
Predicted octanol/gas partition coefficient (QPlogPoct)	38.326
Predicted water/gas partition coefficient (QPlogPw)	30.2
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.058
Predicted aqueous solubility (QPlogS)	-3.506
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.834
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.02
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.331
Predicted brain/blood partition coefficient (QPlogBB)	-3.884
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.49
Predicted skin permeability, log Kp (QPlogKp)	-5.941
PM3 calculated ionization potential (IP(ev))	8.509
PM3 calculated electron affinity (EA(eV))	0.89
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-1.016
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	231.011
Number of nitrogen and oxygen atoms (#NandO)	14
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
P11387	TOP1	DNA topoisomerase I	T09826	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P14679	TYR	Tyrosinase	T97035	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T09826	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P11387	TOP1
T09826	DI0095	Colorectal cancer	[ICD-11: 2B91]	P11387	TOP1
T09826	DI0238	Lung cancer	[ICD-11: 2C25]	P11387	TOP1
T09826	DI0321	Ovarian cancer	[ICD-11: 2C73]	P11387	TOP1
T09826	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P11387	TOP1
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR