Compound ID	CDAMM00428
Common name	Rubianol e
IUPAC name	(10-acetyloxy-1,6,9-trihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl)methyl acetate
Molecular formula	C₃₄H₅₄O₇

Experimental data

Retention time	12.77
Adduct	[M+H]+
Actual mz	575.4
Theoretical mz	575.394
Error	9.95
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.7302

Identifiers and class information

Inchi key	OLOLVKCRAVUVOL-IPJJWRMFNA-N
Smiles	O=C(OCC12CCC3(C)C4C(=CCC3(C)C2C(O)CC1C(C)C)C5(C)CC(OC(=O)C)C(O)C(C)(C)C5CC4O)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Bacopa monnieri (L.) Pennell

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00031238
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73814478
PlantCyc ID
UNPD ID	UNPD128563
Coconut ID	CNP0282026
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)	7
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	574.796
Computed dipole moment(dipole)	6.875
Total solvent accessible surface area (SASA)	826.976
Hydrophobic component of SASA (FOSA)	650.791
Hydrophilic component of SASA (FISA)	173.729
Pie component of the SASA (PISA)	2.455
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1712.66
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	9.1
Free energy of solvation of dipole (dip^2/V)	0.0276013
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0190594
Globularity descriptor (glob)	0.837117
Predicted polarizability in cubic angstroms (QPpolrz)	57.915
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.724
Predicted octanol/gas partition coefficient (QPlogPoct)	29.14
Predicted water/gas partition coefficient (QPlogPw)	14.721
Predicted octanol/water partition coefficient (QPlogPo/w)	4.783
Predicted aqueous solubility (QPlogS)	-6.684
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.141
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.179
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	223.062
Predicted brain/blood partition coefficient (QPlogBB)	-1.511
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	97.74
Predicted skin permeability, log Kp (QPlogKp)	-4.041
PM3 calculated ionization potential (IP(ev))	9.389
PM3 calculated electron affinity (EA(eV))	-0.961
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	1.131
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	84.025
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)	129.423
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names