Compound ID	CDAMM02722
Common name	Sublanceoside B1
IUPAC name	7-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-hydroxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
Molecular formula	C₃₃H₄₈O₁₀

Experimental data

Retention time	23.91
Adduct	[M+H]+
Actual mz	605.332
Theoretical mz	605.332
Error	0.29
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7178

Identifiers and class information

Inchi key	WYKVAXAIOADQLO-OVCNURMBNA-N
Smiles	O=C1C(C=2C=COC2C)CCC3C1CC=C4CC(OC5OC(C)C(OC6OC(C)C(O)C(O)C6)C(OC)C5)C(O)CC43C
Superclass	Benzenoids
Class	Phenanthrenes and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00032221
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73241664
PlantCyc ID
UNPD ID	UNPD146973
Coconut ID	CNP0197139
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	8
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	604.736
Computed dipole moment(dipole)	6.47
Total solvent accessible surface area (SASA)	878.187
Hydrophobic component of SASA (FOSA)	636.119
Hydrophilic component of SASA (FISA)	137.716
Pie component of the SASA (PISA)	104.352
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1755.11
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	16.1
Free energy of solvation of dipole (dip^2/V)	0.0238526
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0317541
Globularity descriptor (glob)	0.801273
Predicted polarizability in cubic angstroms (QPpolrz)	59.945
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.77
Predicted octanol/gas partition coefficient (QPlogPoct)	33.368
Predicted water/gas partition coefficient (QPlogPw)	21.967
Predicted octanol/water partition coefficient (QPlogPo/w)	2.583
Predicted aqueous solubility (QPlogS)	-5.096
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.459
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.245
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	489.706
Predicted brain/blood partition coefficient (QPlogBB)	-1.349
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	228.669
Predicted skin permeability, log Kp (QPlogKp)	-2.922
PM3 calculated ionization potential (IP(ev))	9.032
PM3 calculated electron affinity (EA(eV))	-0.483
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.11
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	77.254
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)	129.366
Number of nitrogen and oxygen atoms (#NandO)	10
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