Compound ID	CDAMM01591
Common name	Avocadienofuran
IUPAC name	2-trideca-1,12-dienylfuran
Molecular formula	C₁₇H₂₆O

Experimental data

Retention time	16.33
Adduct	[M+NH4]+
Actual mz	264.23
Theoretical mz	264.232
Error	5.76
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3323

Identifiers and class information

Inchi key	MGNABOKOTWYILU-OWBHPGMISA-N
Smiles	O1C=CC=C1C=CCCCCCCCCCC=C
Superclass	Organoheterocyclic compounds
Class	Heteroaromatic compounds

Plant source

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

External sources

HMDB ID	HMDB0030926
KNApSAcK ID
FooDB ID	FDB002895
DrugBank ID
ChEBI ID
Pubchem Compound ID	73069201
PlantCyc ID
UNPD ID	UNPD106976
Coconut ID	CNP0212012
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	246.392
Computed dipole moment(dipole)	0.659
Total solvent accessible surface area (SASA)	623.612
Hydrophobic component of SASA (FOSA)	408.359
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	215.253
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1046.94
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0.5
Free energy of solvation of dipole (dip^2/V)	0.0004145
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.799584
Predicted polarizability in cubic angstroms (QPpolrz)	30.737
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.398
Predicted octanol/gas partition coefficient (QPlogPoct)	9.169
Predicted water/gas partition coefficient (QPlogPw)	0.75
Predicted octanol/water partition coefficient (QPlogPo/w)	5.939
Predicted aqueous solubility (QPlogS)	-8.284
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.284
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.801
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.781
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	0.295
PM3 calculated ionization potential (IP(ev))	8.667
PM3 calculated electron affinity (EA(eV))	0.109
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	1.056
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	8.646
Number of nitrogen and oxygen atoms (#NandO)	1
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P10809	HSPD1	Mitochondrial matrix protein P1	T11283	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T11283	DI0120	Diabetes mellitus	[ICD-11: 5A10]	P10809	HSPD1