Compound ID	CDAMM02261
Common name	Scuterivulactone D
IUPAC name	[3,7,8-trihydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate
Molecular formula	C₂₇H₃₄O₇

Experimental data

Retention time	7.51
Adduct	[M+NH4]+
Actual mz	488.263
Theoretical mz	488.264
Error	1.07
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1522

Identifiers and class information

Inchi key	OLMPIDWZCBHRNQ-OHFLUWNXNA-N
Smiles	O=C1OCC(C=CC2(C)C3CCC(O)C(O)(C)C3(C)C(OC(=O)C=4C=CC=CC4)CC2(O)C)=C1
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00024041
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	78410469
PlantCyc ID
UNPD ID	UNPD70438
Coconut ID	CNP0188029
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	7
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	470.561
Computed dipole moment(dipole)	7.198
Total solvent accessible surface area (SASA)	702.132
Hydrophobic component of SASA (FOSA)	307.773
Hydrophilic component of SASA (FISA)	174.867
Pie component of the SASA (PISA)	219.492
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1376.83
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	8.2
Free energy of solvation of dipole (dip^2/V)	0.0376319
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0202281
Globularity descriptor (glob)	0.852446
Predicted polarizability in cubic angstroms (QPpolrz)	46.548
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.398
Predicted octanol/gas partition coefficient (QPlogPoct)	25.064
Predicted water/gas partition coefficient (QPlogPw)	15.018
Predicted octanol/water partition coefficient (QPlogPo/w)	3.329
Predicted aqueous solubility (QPlogS)	-4.907
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.931
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.966
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	217.589
Predicted brain/blood partition coefficient (QPlogBB)	-1.463
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	95.151
Predicted skin permeability, log Kp (QPlogKp)	-3.297
PM3 calculated ionization potential (IP(ev))	9.789
PM3 calculated electron affinity (EA(eV))	0.966
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.447
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.274
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)	121.804
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SEA
P08183	ABCB1	P-glycoprotein 1	T25258	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T49156	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P17706	PTPN2
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1