Compound ID	CDAMM00377
Common name	caudatin-3-O-beta-cymaropyranoside
IUPAC name	[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
Molecular formula	C₃₅H₅₄O₁₀

Experimental data

Retention time	39.425
Adduct	[M+NH4]+
Actual mz	652.411
Theoretical mz	652.406
Error	8.55
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.22

Identifiers and class information

Inchi key	HXGDOYDEDXYRPY-WVWNJMDVNA-N
Smiles	O=C(OC1CC2C(O)(CC=C3CC(OC4OC(C)C(O)C(OC)C4)CCC32C)C5(O)CCC(O)(C(=O)C)C15C)C=C(C)C(C)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Moeroris amara (Schumach. & Thonn.) R.W.Bouman

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:65603
Pubchem Compound ID	70680264
PlantCyc ID
UNPD ID	UNPD196694
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	634.806
Computed dipole moment(dipole)	0.903
Total solvent accessible surface area (SASA)	958.649
Hydrophobic component of SASA (FOSA)	793.284
Hydrophilic component of SASA (FISA)	132.24
Pie component of the SASA (PISA)	33.125
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1906.28
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	13.05
Free energy of solvation of dipole (dip^2/V)	0.0004274
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0272258
Globularity descriptor (glob)	0.775586
Predicted polarizability in cubic angstroms (QPpolrz)	63.389
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.985
Predicted octanol/gas partition coefficient (QPlogPoct)	33.744
Predicted water/gas partition coefficient (QPlogPw)	19.437
Predicted octanol/water partition coefficient (QPlogPo/w)	4.508
Predicted aqueous solubility (QPlogS)	-6.875
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.769
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.321
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	551.91
Predicted brain/blood partition coefficient (QPlogBB)	-1.565
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	260.22
Predicted skin permeability, log Kp (QPlogKp)	-2.784
PM3 calculated ionization potential (IP(ev))	9.601
PM3 calculated electron affinity (EA(eV))	0.009
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.636
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	89.457
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)	136.595
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)	2

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