Compound ID	CDAMM02448
Common name	Tyrianthin 9
IUPAC name	[4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] propanoate
Molecular formula	C₄₃H₇₄O₂₀

Experimental data

Retention time	9.22
Adduct	[M+H]+
Actual mz	911.485
Theoretical mz	911.484
Error	0.68
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3961

Identifiers and class information

Inchi key	PVATZCKYGRERLI-MVXJMAGCNA-N
Smiles	O=C(OC1C2OC(C)C(OC3OC(C)C(O)C(O)C3O)C1OC(=O)CCCCCCCCCC(OC4OC(C)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O2)CCCCC)CC
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00040597
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74392115
PlantCyc ID
UNPD ID	UNPD44791
Coconut ID	CNP0167538
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	15
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)	34
Number of reactive functional groups (#rtvFG)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	911.046
Computed dipole moment(dipole)	4.78
Total solvent accessible surface area (SASA)	1133.19
Hydrophobic component of SASA (FOSA)	865.356
Hydrophilic component of SASA (FISA)	267.836
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2469.92
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	31.2
Free energy of solvation of dipole (dip^2/V)	0.0092502
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0778747
Globularity descriptor (glob)	0.779802
Predicted polarizability in cubic angstroms (QPpolrz)	70.861
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.134
Predicted octanol/gas partition coefficient (QPlogPoct)	52.294
Predicted water/gas partition coefficient (QPlogPw)	39.216
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.584
Predicted aqueous solubility (QPlogS)	-0.391
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.82
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.095
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	28.577
Predicted brain/blood partition coefficient (QPlogBB)	-4.422
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10.604
Predicted skin permeability, log Kp (QPlogKp)	-3.191
PM3 calculated ionization potential (IP(ev))	10.286
PM3 calculated electron affinity (EA(eV))	-1.138
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-2.102
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	10.711
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)	267.419
Number of nitrogen and oxygen atoms (#NandO)	20
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
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
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
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A