Compound ID	CDAMM01626
Common name	25,27-Dihydro-4,7-didehydro-7-deoxyphysalin A
IUPAC name	6,19-dihydroxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.02,6.03,19.03,22.07,16.010,15]heptacosa-8,10,12-triene-5,14,20,25-tetrone
Molecular formula	C₂₈H₃₀O₉

Experimental data

Retention time	11.62
Adduct	[M+H]+
Actual mz	511.203
Theoretical mz	511.196
Error	13.15
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7688

Identifiers and class information

Inchi key	NSFHPMKDYVTYOY-UHFFFAOYNA-N
Smiles	O=C1OC2CC(C)(C1C)C3C4(O)C(=O)OC35C(O)(C(=O)OC25C)CCC6C4C=CC7=CC=CC(=O)C76C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

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

External sources

HMDB ID	HMDB0039696
KNApSAcK ID
FooDB ID	FDB019325
DrugBank ID
ChEBI ID
Pubchem Compound ID	73825229
PlantCyc ID
UNPD ID	UNPD46523
Coconut ID	CNP0104606
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	2
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	510.54
Computed dipole moment(dipole)	17.354
Total solvent accessible surface area (SASA)	627.882
Hydrophobic component of SASA (FOSA)	288.771
Hydrophilic component of SASA (FISA)	172.971
Pie component of the SASA (PISA)	166.139
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1283.51
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	12.5
Free energy of solvation of dipole (dip^2/V)	0.234647
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0281545
Globularity descriptor (glob)	0.909675
Predicted polarizability in cubic angstroms (QPpolrz)	45.514
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.044
Predicted octanol/gas partition coefficient (QPlogPoct)	28.509
Predicted water/gas partition coefficient (QPlogPw)	18.337
Predicted octanol/water partition coefficient (QPlogPo/w)	1.228
Predicted aqueous solubility (QPlogS)	-3.256
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.146
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.786
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	226.784
Predicted brain/blood partition coefficient (QPlogBB)	-0.951
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	99.505
Predicted skin permeability, log Kp (QPlogKp)	-3.93
PM3 calculated ionization potential (IP(ev))	9.564
PM3 calculated electron affinity (EA(eV))	2.003
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.233
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	63.337
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)	142.441
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™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
P08151	GLI1	Zinc finger protein GLI1	T40890	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names