Compound ID	CDAMM00382
Common name	(1R,2R,3R ,6R,7R)-1,2,3,6,7-pentahydroxy-1-acetoxy-bisabol-10(11)-ene
IUPAC name	[2,5,6-trihydroxy-2-(2-hydroxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] acetate
Molecular formula	C₁₇H₃₀O₆

Experimental data

Retention time	51.24
Adduct	[M+H]+
Actual mz	331.21
Theoretical mz	331.201
Error	0
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.92

Identifiers and class information

Inchi key	KNFIGEXUOBWKSE-WRQOLXDDSA-N
Smiles	O=C(OC1C(O)C(O)(C)CCC1(O)C(O)(C)CCC=C(C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Phyllanthus urinaria L.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85258001
PlantCyc ID
UNPD ID	UNPD124596
Coconut ID
LipidMAPS ID
NANPDB ID	NANPDB_6040

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)	9
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	330.42
Computed dipole moment(dipole)	5.721
Total solvent accessible surface area (SASA)	596.696
Hydrophobic component of SASA (FOSA)	440.305
Hydrophilic component of SASA (FISA)	147.276
Pie component of the SASA (PISA)	9.115
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1097.73
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	5.95
Free energy of solvation of dipole (dip^2/V)	0.0298146
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0199431
Globularity descriptor (glob)	0.862465
Predicted polarizability in cubic angstroms (QPpolrz)	32.085
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.47
Predicted octanol/gas partition coefficient (QPlogPoct)	19.509
Predicted water/gas partition coefficient (QPlogPw)	11.953
Predicted octanol/water partition coefficient (QPlogPo/w)	2.235
Predicted aqueous solubility (QPlogS)	-3.331
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.36
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.801
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	397.449
Predicted brain/blood partition coefficient (QPlogBB)	-1.299
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	182.482
Predicted skin permeability, log Kp (QPlogKp)	-3.338
PM3 calculated ionization potential (IP(ev))	9.807
PM3 calculated electron affinity (EA(eV))	-0.513
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.043
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	86.557
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)	104.423
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

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
Q15393	SF3B3	Splicing factor 3B subunit 3	T96723	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
T96723	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	Q15393	SF3B3
T96723	DI0085	Chronic myelomonocytic leukaemia	[ICD-11: 2A40]	Q15393	SF3B3
T96723	DI0284	Myelodysplastic syndrome	[ICD-11: 2A37]	Q15393	SF3B3