Compound ID	CDAMM02045
Common name	Torvoside E
IUPAC name	6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one
Molecular formula	C₄₀H₆₆O₁₄

Experimental data

Retention time	19.32
Adduct	[M+K]+
Actual mz	809.402
Theoretical mz	809.408
Error	7.61
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9485

Identifiers and class information

Inchi key	SPXXSSPWDGTYTM-UHFFFAOYNA-N
Smiles	O=C1CCC2(C)C(C1)C(OC3OC(C)C(O)C(O)C3O)CC4C2CCC5(C)C4CC6OC(OC)(CCC(C)COC7OC(CO)C(O)C(O)C7O)C(C)C65
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0041530
KNApSAcK ID
FooDB ID	FDB021508
DrugBank ID
ChEBI ID
Pubchem Compound ID	131753159
PlantCyc ID
UNPD ID	UNPD29853
Coconut ID	CNP0112363
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	13
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)	17
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	770.953
Computed dipole moment(dipole)	6.833
Total solvent accessible surface area (SASA)	1081.06
Hydrophobic component of SASA (FOSA)	785.191
Hydrophilic component of SASA (FISA)	295.871
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2212.03
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	22.2
Free energy of solvation of dipole (dip^2/V)	0.0211072
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0543315
Globularity descriptor (glob)	0.759466
Predicted polarizability in cubic angstroms (QPpolrz)	71.456
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.372
Predicted octanol/gas partition coefficient (QPlogPoct)	46.763
Predicted water/gas partition coefficient (QPlogPw)	32.702
Predicted octanol/water partition coefficient (QPlogPo/w)	1.178
Predicted aqueous solubility (QPlogS)	-4.932
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.679
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.424
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	15.494
Predicted brain/blood partition coefficient (QPlogBB)	-3.881
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5.472
Predicted skin permeability, log Kp (QPlogKp)	-5.34
PM3 calculated ionization potential (IP(ev))	10.288
PM3 calculated electron affinity (EA(eV))	-0.654
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.558
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	16.269
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)	217.709
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
P60568	IL2	Interleukin-2	T61698	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2