Compound ID	CDAMM00614
Common name	Taxacustone
IUPAC name	[5-acetyloxy-4,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[f]azulen-10-yl] acetate
Molecular formula	C₂₄H₃₄O₈

Experimental data

Retention time	13.04
Adduct	[M+K]+
Actual mz	489.186
Theoretical mz	489.188
Error	5.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4944

Identifiers and class information

Inchi key	VMCISURPPYIOPJ-UHFFFAOYNA-N
Smiles	O=C(OC1C(O)C2=C(C(=O)CC2(C(OC(=O)C)C3C(=C)C(O)CCC13C)C(O)(C)C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Piper longum L.

External sources

HMDB ID
KNApSAcK ID	C00041136
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	78385509
PlantCyc ID
UNPD ID	UNPD112905
Coconut ID	CNP0264868
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)	6
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	450.528
Computed dipole moment(dipole)	5.058
Total solvent accessible surface area (SASA)	653.358
Hydrophobic component of SASA (FOSA)	454.287
Hydrophilic component of SASA (FISA)	180.018
Pie component of the SASA (PISA)	19.053
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1303.98
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	10.15
Free energy of solvation of dipole (dip^2/V)	0.0196167
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0269076
Globularity descriptor (glob)	0.883474
Predicted polarizability in cubic angstroms (QPpolrz)	42.36
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.405
Predicted octanol/gas partition coefficient (QPlogPoct)	24.223
Predicted water/gas partition coefficient (QPlogPw)	15.714
Predicted octanol/water partition coefficient (QPlogPo/w)	1.93
Predicted aqueous solubility (QPlogS)	-3.792
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.284
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.508
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	194.443
Predicted brain/blood partition coefficient (QPlogBB)	-1.336
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	84.26
Predicted skin permeability, log Kp (QPlogKp)	-4.194
PM3 calculated ionization potential (IP(ev))	10.101
PM3 calculated electron affinity (EA(eV))	0.493
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.046
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.208
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)	142.473
Number of nitrogen and oxygen atoms (#NandO)	8
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
Q08828	ADCY1	Brain adenylate cyclase 1	T63609	SEA
P51843	NR0B1	Orphan nuclear receptor DAX-1	T23191	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T63609	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	Q08828	ADCY1