Compound ID	CDAMM01338
Common name	Spergulin B
IUPAC name	2-[2-[(4,13-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-methylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular formula	C₃₉H₆₄O₁₁

Experimental data

Retention time	14.7
Adduct	[M+H]+
Actual mz	709.451
Theoretical mz	709.452
Error	1.38
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9

Identifiers and class information

Inchi key	OXJDWSLZGBHGCI-YMBLHUSWNA-N
Smiles	OC1COC(OC2CCC3(C)C(CCC4(C)C3CC(O)C5C6(C)CCC(=C)C6C(O)CC54C)C2(C)C)C(OC7OC(C)C(O)C(O)C7O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID	C00037838
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163035323
PlantCyc ID
UNPD ID	UNPD13496
Coconut ID	CNP0314813
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	11
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	708.928
Computed dipole moment(dipole)	4.736
Total solvent accessible surface area (SASA)	925.861
Hydrophobic component of SASA (FOSA)	704.332
Hydrophilic component of SASA (FISA)	193.036
Pie component of the SASA (PISA)	28.492
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1942.69
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	18.7
Free energy of solvation of dipole (dip^2/V)	0.0115479
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0534373
Globularity descriptor (glob)	0.813247
Predicted polarizability in cubic angstroms (QPpolrz)	64.802
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.985
Predicted octanol/gas partition coefficient (QPlogPoct)	42.339
Predicted water/gas partition coefficient (QPlogPw)	29.699
Predicted octanol/water partition coefficient (QPlogPo/w)	1.831
Predicted aqueous solubility (QPlogS)	-4.711
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.759
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.69
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	146.331
Predicted brain/blood partition coefficient (QPlogBB)	-2.045
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	61.969
Predicted skin permeability, log Kp (QPlogKp)	-3.921
PM3 calculated ionization potential (IP(ev))	9.728
PM3 calculated electron affinity (EA(eV))	-1.167
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.187
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	37.546
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)	167.348
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™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