Compound ID	CDAMM02898
Common name	Scutalpin L
IUPAC name	[8a-(acetyloxymethyl)-1-benzoyloxy-3-hydroxy-3,4-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2\'-oxirane]-2-yl] benzoate
Molecular formula	C₃₆H₄₀O₁₀

Experimental data

Retention time	13.21
Adduct	[M+H]+
Actual mz	633.271
Theoretical mz	633.269
Error	2.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7786

Identifiers and class information

Inchi key	NHHUZOTVKCPULF-YNEVDLQZNA-N
Smiles	O=C1OCC(=C1)CCC2(C)C3CCCC4(OC4)C3(COC(=O)C)C(OC(=O)C=5C=CC=CC5)C(OC(=O)C=6C=CC=CC6)C2(O)C
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00041119
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163075258
PlantCyc ID
UNPD ID	UNPD77517
Coconut ID	CNP0374552
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)	10
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	632.706
Computed dipole moment(dipole)	7.105
Total solvent accessible surface area (SASA)	846.238
Hydrophobic component of SASA (FOSA)	343.11
Hydrophilic component of SASA (FISA)	170.169
Pie component of the SASA (PISA)	332.958
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1771.34
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	11.75
Free energy of solvation of dipole (dip^2/V)	0.0284992
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.013885
Globularity descriptor (glob)	0.836643
Predicted polarizability in cubic angstroms (QPpolrz)	61.494
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.054
Predicted octanol/gas partition coefficient (QPlogPoct)	29.376
Predicted water/gas partition coefficient (QPlogPw)	16.01
Predicted octanol/water partition coefficient (QPlogPo/w)	4.657
Predicted aqueous solubility (QPlogS)	-5.459
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.09
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.763
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	241.093
Predicted brain/blood partition coefficient (QPlogBB)	-1.66
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	106.308
Predicted skin permeability, log Kp (QPlogKp)	-2.523
PM3 calculated ionization potential (IP(ev))	9.963
PM3 calculated electron affinity (EA(eV))	0.6
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.61
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	83.893
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)	157.533
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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