Compound ID	CDAMM02896
Common name	Tasumatrol F
IUPAC name	[6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate
Molecular formula	C₃₃H₄₄O₁₂

Experimental data

Retention time	6.41
Adduct	[M+H]+
Actual mz	633.294
Theoretical mz	633.29
Error	6.04
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6191

Identifiers and class information

Inchi key	WYKZKHDIJKKRNQ-UYNIIOHYNA-N
Smiles	O=C(OC1C(O)C2=C(C)C(O)CC2(C(O)C3C(COC(=O)C)C(OC(=O)C)CC(OC(=O)C)C13C)C(O)(C)C)C=4C=CC=CC4
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00043056
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:66195
Pubchem Compound ID	163048186
PlantCyc ID
UNPD ID	UNPD95548
Coconut ID	CNP0330885
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	11
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	632.703
Computed dipole moment(dipole)	6.771
Total solvent accessible surface area (SASA)	897.634
Hydrophobic component of SASA (FOSA)	518.76
Hydrophilic component of SASA (FISA)	211.903
Pie component of the SASA (PISA)	166.97
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1822.11
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	13.85
Free energy of solvation of dipole (dip^2/V)	0.0251631
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0308589
Globularity descriptor (glob)	0.80374
Predicted polarizability in cubic angstroms (QPpolrz)	61.298
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.505
Predicted octanol/gas partition coefficient (QPlogPoct)	34.517
Predicted water/gas partition coefficient (QPlogPw)	21.531
Predicted octanol/water partition coefficient (QPlogPo/w)	3.336
Predicted aqueous solubility (QPlogS)	-5.663
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.577
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.504
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	96.921
Predicted brain/blood partition coefficient (QPlogBB)	-2.286
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	39.7
Predicted skin permeability, log Kp (QPlogKp)	-3.781
PM3 calculated ionization potential (IP(ev))	9.636
PM3 calculated electron affinity (EA(eV))	0.582
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.335
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	56.114
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)	193.024
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P08183	ABCB1	P-glycoprotein 1	T25258	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1