Compound ID	CDAMM01797
Common name	Graviphane
IUPAC name	2-oxatricyclo[20.2.2.13,7]heptacosa-1(24),3(27),4,6,22,25-hexaene-5,21,24,25-tetrol
Molecular formula	C₂₆H₃₆O₅

Experimental data

Retention time	10.76
Adduct	[M+H]+
Actual mz	429.267
Theoretical mz	429.263
Error	8.21
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5308

Identifiers and class information

Class
Inchi key	AWTIXPFZVHCLFG-QWVACARCNA-N
Smiles	OC=1C=C2OC3=C(O)C=C(C=C3O)C(O)CCCCCCCCCCCCCC(C1)=C2
Superclass	Lignans, neolignans and related compounds

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00039298
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162896975
PlantCyc ID
UNPD ID	UNPD16847
Coconut ID	CNP0164560
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)	21
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	428.567
Computed dipole moment(dipole)	3.837
Total solvent accessible surface area (SASA)	717.188
Hydrophobic component of SASA (FOSA)	394.212
Hydrophilic component of SASA (FISA)	188.08
Pie component of the SASA (PISA)	134.896
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1385.31
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	4.45
Free energy of solvation of dipole (dip^2/V)	0.0106255
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0124096
Globularity descriptor (glob)	0.837972
Predicted polarizability in cubic angstroms (QPpolrz)	37.09
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.214
Predicted octanol/gas partition coefficient (QPlogPoct)	20.216
Predicted water/gas partition coefficient (QPlogPw)	9.251
Predicted octanol/water partition coefficient (QPlogPo/w)	4.373
Predicted aqueous solubility (QPlogS)	-3.693
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.515
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.797
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	163.057
Predicted brain/blood partition coefficient (QPlogBB)	-2.488
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	69.66
Predicted skin permeability, log Kp (QPlogKp)	-2.494
PM3 calculated ionization potential (IP(ev))	8.805
PM3 calculated electron affinity (EA(eV))	0.194
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.356
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	92.146
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)	94.196
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names