Compound ID	CDAMM02723
Common name	23-Hydroxytubocapsanolide A
IUPAC name	6-hydroxy-16-[1-(3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadec-4-en-3-one
Molecular formula	C₂₈H₃₆O₇

Experimental data

Retention time	12.89
Adduct	[M+H]+
Actual mz	485.26
Theoretical mz	485.253
Error	14.89
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3416

Identifiers and class information

Inchi key	ZTDAKBMARSMGBP-WRWTYTCNNA-N
Smiles	O=C1OC(C(O)C(=C1C)C)C(C)C23OC3CC4C5CC6OC76C(O)C=CC(=O)C7(C)C5CCC42C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00038215
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:66327
Pubchem Compound ID	73306622
PlantCyc ID
UNPD ID	UNPD44345
Coconut ID	CNP0218083
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	4
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	484.588
Computed dipole moment(dipole)	11.004
Total solvent accessible surface area (SASA)	693.391
Hydrophobic component of SASA (FOSA)	475.905
Hydrophilic component of SASA (FISA)	142.442
Pie component of the SASA (PISA)	75.045
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1382.37
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	12.4
Free energy of solvation of dipole (dip^2/V)	0.0875931
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0252906
Globularity descriptor (glob)	0.865506
Predicted polarizability in cubic angstroms (QPpolrz)	47.317
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.964
Predicted octanol/gas partition coefficient (QPlogPoct)	26.592
Predicted water/gas partition coefficient (QPlogPw)	17.128
Predicted octanol/water partition coefficient (QPlogPo/w)	1.899
Predicted aqueous solubility (QPlogS)	-3.938
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.191
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.066
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	441.699
Predicted brain/blood partition coefficient (QPlogBB)	-0.945
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	204.538
Predicted skin permeability, log Kp (QPlogKp)	-3.496
PM3 calculated ionization potential (IP(ev))	10.389
PM3 calculated electron affinity (EA(eV))	0.544
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.128
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	85.407
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)	119.495
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

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