Compound ID	CDAMM01376
Common name	Tinyatoxin
IUPAC name	(13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl)methyl 2-(4-hydroxyphenyl)acetate
Molecular formula	C₃₆H₃₈O₈

Experimental data

Retention time	6.24
Adduct	[M+Na]+
Actual mz	621.238
Theoretical mz	621.246
Error	12.91
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0173

Identifiers and class information

Inchi key	WWZMXEIBZCEIFB-DFGAOUSUNA-N
Smiles	O=C(OCC1=CC2C3OC4(OC3(C(=C)C)CC(C)C2(O4)C5C=C(C(=O)C5(O)C1)C)CC=6C=CC=CC6)CC7=CC=C(O)C=C7
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00003492
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:9603
Pubchem Compound ID	5481
PlantCyc ID
UNPD ID	UNPD53495
Coconut ID	CNP0242793
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)	9
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	598.691
Computed dipole moment(dipole)	8.917
Total solvent accessible surface area (SASA)	874.054
Hydrophobic component of SASA (FOSA)	421.968
Hydrophilic component of SASA (FISA)	113.824
Pie component of the SASA (PISA)	338.262
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1737.11
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	8.5
Free energy of solvation of dipole (dip^2/V)	0.0457764
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0137529
Globularity descriptor (glob)	0.799549
Predicted polarizability in cubic angstroms (QPpolrz)	60.817
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.884
Predicted octanol/gas partition coefficient (QPlogPoct)	28.626
Predicted water/gas partition coefficient (QPlogPw)	14.214
Predicted octanol/water partition coefficient (QPlogPo/w)	6.107
Predicted aqueous solubility (QPlogS)	-7.436
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.896
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.389
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	825.109
Predicted brain/blood partition coefficient (QPlogBB)	-1.166
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	401.891
Predicted skin permeability, log Kp (QPlogKp)	-1.562
PM3 calculated ionization potential (IP(ev))	8.827
PM3 calculated electron affinity (EA(eV))	0.5
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	1.232
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.987
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)	115.891
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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
Q8NER1	TRPV1	Vanilloid receptor	T83193	SwissTargetPrediction and SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T83193	DI0163	General pain disorder	[ICD-11: 8E43]	Q8NER1	TRPV1