Compound ID	CDAMM01492
Common name	Cantleyoside
IUPAC name	methyl 6-[3-ethenyl-4-(2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Molecular formula	C₃₃H₄₆O₁₉

Experimental data

Retention time	3.74
Adduct	[M+H]+
Actual mz	747.274
Theoretical mz	747.27
Error	4.85
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.714

Identifiers and class information

Inchi key	GXXXVFMBJGIYPK-DVULIUTFNA-N
Smiles	O=CCC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)OC3CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4C3C)C(=O)OC
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID	C00010743
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	12302405
PlantCyc ID
UNPD ID	UNPD123767
Coconut ID	CNP0189580
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	14
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)	20
Number of reactive functional groups (#rtvFG)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	746.715
Computed dipole moment(dipole)	5.538
Total solvent accessible surface area (SASA)	1021.23
Hydrophobic component of SASA (FOSA)	529.41
Hydrophilic component of SASA (FISA)	411.766
Pie component of the SASA (PISA)	80.056
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2030.37
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	29.8
Free energy of solvation of dipole (dip^2/V)	0.015107
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0825348
Globularity descriptor (glob)	0.75932
Predicted polarizability in cubic angstroms (QPpolrz)	63.024
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.458
Predicted octanol/gas partition coefficient (QPlogPoct)	49.795
Predicted water/gas partition coefficient (QPlogPw)	42.18
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.465
Predicted aqueous solubility (QPlogS)	-1.748
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.617
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.808
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.233
Predicted brain/blood partition coefficient (QPlogBB)	-5.403
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.355
Predicted skin permeability, log Kp (QPlogKp)	-6.906
PM3 calculated ionization potential (IP(ev))	10.003
PM3 calculated electron affinity (EA(eV))	0.339
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-2.207
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)	308.962
Number of nitrogen and oxygen atoms (#NandO)	19
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™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
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
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A