Compound ID	CDAMM03027
Common name	Tyrianthin 7
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] 3-hydroxy-2-methylbutanoate
Molecular formula	C₄₅H₇₈O₂₁

Experimental data

Retention time	18.3
Adduct	[M+Na]+
Actual mz	977.497
Theoretical mz	977.493
Error	3.87
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7847

Identifiers and class information

Inchi key	ZGNFLLKKSGRAGI-UFSWUWBMNA-N
Smiles	O=C1OC2C(OC(=O)C(C)C(O)C)C(OC(C)C2OC3OC(C)C(O)C(O)C3O)OC4C(O)C(O)C(OC4OC5C(O)C(O)C(OC5OC(CCCCC)CCCCCCCCC1)C)CO
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00040595
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162962248
PlantCyc ID
UNPD ID	UNPD148824
Coconut ID	CNP0233416
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)	36
Number of reactive functional groups (#rtvFG)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	955.099
Computed dipole moment(dipole)	6.224
Total solvent accessible surface area (SASA)	1153.25
Hydrophobic component of SASA (FOSA)	849.424
Hydrophilic component of SASA (FISA)	303.826
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2571.6
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	31.9
Free energy of solvation of dipole (dip^2/V)	0.0150629
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.078237
Globularity descriptor (glob)	0.787126
Predicted polarizability in cubic angstroms (QPpolrz)	73.646
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.044
Predicted octanol/gas partition coefficient (QPlogPoct)	53.958
Predicted water/gas partition coefficient (QPlogPw)	39.758
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.494
Predicted aqueous solubility (QPlogS)	-0.115
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.372
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.977
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	13.023
Predicted brain/blood partition coefficient (QPlogBB)	-4.875
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4.535
Predicted skin permeability, log Kp (QPlogKp)	-3.663
PM3 calculated ionization potential (IP(ev))	10.412
PM3 calculated electron affinity (EA(eV))	-1.037
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-2.063
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	5.126
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)	285.131
Number of nitrogen and oxygen atoms (#NandO)	21
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
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

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