Compound ID	CDAMM03023
Common name	swietenialide D
IUPAC name	[15-[acetyloxy(furan-3-yl)methyl]-3,13-dihydroxy-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-2-propanoyloxy-9,11,17-trioxapentacyclo[8.6.1.15,8.01,12.07,12]octadecan-4-yl] 2,3-dimethyloxirane-2-carboxylate
Molecular formula	C₄₀H₅₄O₁₇

Experimental data

Retention time	0.51
Adduct	[M+H]+
Actual mz	807.344
Theoretical mz	807.343
Error	0.9
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2048

Identifiers and class information

Inchi key	SBOCNDPVWBAYNN-YOPGOPOFSA-N
Smiles	O=C(OC(C1=COC=C1)C2(C)CC(O)C34OC5(OC6CC(C)(C(OC(=O)C7(OC7C)C)C(O)C(OC(=O)CC)C3(O5)C2CC(=O)OC)C(CC(=O)OC)C64C)C)C
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162907070
PlantCyc ID
UNPD ID
Coconut ID	CNP0175532
LipidMAPS ID
NANPDB ID	NANPDB_2970

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	13
Number of reactive functional groups (#rtvFG)	7
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	806.856
Computed dipole moment(dipole)	6.946
Total solvent accessible surface area (SASA)	891.981
Hydrophobic component of SASA (FOSA)	678.21
Hydrophilic component of SASA (FISA)	139.074
Pie component of the SASA (PISA)	74.697
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2071.92
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	18.9
Free energy of solvation of dipole (dip^2/V)	0.0232873
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0299655
Globularity descriptor (glob)	0.881167
Predicted polarizability in cubic angstroms (QPpolrz)	69.13
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.297
Predicted octanol/gas partition coefficient (QPlogPoct)	37.04
Predicted water/gas partition coefficient (QPlogPw)	21.998
Predicted octanol/water partition coefficient (QPlogPo/w)	3.462
Predicted aqueous solubility (QPlogS)	-3.3
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.94
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.811
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	475.399
Predicted brain/blood partition coefficient (QPlogBB)	-1.414
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	221.456
Predicted skin permeability, log Kp (QPlogKp)	-2.571
PM3 calculated ionization potential (IP(ev))	9.332
PM3 calculated electron affinity (EA(eV))	-0.426
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.045
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	69.216
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)	215.497
Number of nitrogen and oxygen atoms (#NandO)	17
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names