Compound ID	CDAMM00422
Common name	Gomisin B
IUPAC name	[(8S,9S,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
Molecular formula	C₂₈H₃₄O₉

Experimental data

Retention time	47.073
Adduct	[M+H]+
Actual mz	515.222
Theoretical mz	515.228
Error	11.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.63

Identifiers and class information

Inchi key	BKGUPIVDQHHVMV-RZGKOBFOSA-N
Smiles	C/C=C(/C)\C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@]1(C)O)C)OCO4)OC)OC)OC)OC
Superclass	Phenylpropanoids and polyketides
Class	Tannins

Plant source

Baliospermum solanifolium (Burm.) Suresh

External sources

HMDB ID
KNApSAcK ID	C00007217
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:81352
Pubchem Compound ID	6438572
PlantCyc ID
UNPD ID	UNPD101553
Coconut ID
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)	7
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	514.571
Computed dipole moment(dipole)	4.213
Total solvent accessible surface area (SASA)	690.012
Hydrophobic component of SASA (FOSA)	608.533
Hydrophilic component of SASA (FISA)	40.212
Pie component of the SASA (PISA)	41.268
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1445.91
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	7.25
Free energy of solvation of dipole (dip^2/V)	0.0122751
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0105071
Globularity descriptor (glob)	0.896193
Predicted polarizability in cubic angstroms (QPpolrz)	47.611
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.308
Predicted octanol/gas partition coefficient (QPlogPoct)	20.92
Predicted water/gas partition coefficient (QPlogPw)	8.996
Predicted octanol/water partition coefficient (QPlogPo/w)	5.134
Predicted aqueous solubility (QPlogS)	-5.006
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.353
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.409
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4116.91
Predicted brain/blood partition coefficient (QPlogBB)	-0.192
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2283.65
Predicted skin permeability, log Kp (QPlogKp)	-1.443
PM3 calculated ionization potential (IP(ev))	8.727
PM3 calculated electron affinity (EA(eV))	0.094
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.85
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	95.782
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)	86.698
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
P51843	NR0B1	Orphan nuclear receptor DAX-1	T23191	SEA
O75751	EMTH	Organic cation transporter 3	T55948	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names