Compound ID	CDAMM00577
Common name	[1S-(1alpha,2alpha,3beta,4abeta,8aalpha)]-Decahydro-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-2,3-naphthalenediol
IUPAC name	4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol
Molecular formula	C₁₅H₂₈O₃

Experimental data

Retention time	14.01
Adduct	[M+H]+
Actual mz	257.213
Theoretical mz	257.211
Error	8.26
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.931

Identifiers and class information

Inchi key	BLJQFAPBVZSBOZ-UNUQCGESNA-N
Smiles	OCC1C(O)(C)C(O)CC2C(C)(C)CCCC12C
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Piper longum L.

External sources

HMDB ID
KNApSAcK ID	C00020270
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85373956
PlantCyc ID
UNPD ID	UNPD166893
Coconut ID	CNP0166498
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	256.384
Computed dipole moment(dipole)	2.114
Total solvent accessible surface area (SASA)	466.274
Hydrophobic component of SASA (FOSA)	358.842
Hydrophilic component of SASA (FISA)	107.432
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	857.783
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	4.15
Free energy of solvation of dipole (dip^2/V)	0.0052092
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0154159
Globularity descriptor (glob)	0.936359
Predicted polarizability in cubic angstroms (QPpolrz)	25.606
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.068
Predicted octanol/gas partition coefficient (QPlogPoct)	14.562
Predicted water/gas partition coefficient (QPlogPw)	9.171
Predicted octanol/water partition coefficient (QPlogPo/w)	1.911
Predicted aqueous solubility (QPlogS)	-2.565
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.614
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.562
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	948.688
Predicted brain/blood partition coefficient (QPlogBB)	-0.494
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	467.329
Predicted skin permeability, log Kp (QPlogKp)	-3.115
PM3 calculated ionization potential (IP(ev))	10.54
PM3 calculated electron affinity (EA(eV))	-2.428
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.058
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.419
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)	60.591
Number of nitrogen and oxygen atoms (#NandO)	3
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
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SwissTargetPrediction
P16662	UGT2B7	UDP-glucuronosyltransferase 2B7	T62815	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1