Compound ID	CDAMM01266
Common name	Hamabiwalactone B
IUPAC name	4-dodeca-1,11-dienyl-2-methyl-2H-furan-5-one
Molecular formula	C₁₇H₂₆O₂

Experimental data

Retention time	19.23
Adduct	[M+H]+
Actual mz	263.198
Theoretical mz	263.2
Error	7.51
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9393

Identifiers and class information

Inchi key	OOSLHKAKZTXLFK-POJYCDRYNA-N
Smiles	O=C1OC(C=C1C=CCCCCCCCCC=C)C
Superclass	Organoheterocyclic compounds
Class	Dihydrofurans

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00044798
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85299957
PlantCyc ID
UNPD ID	UNPD139950
Coconut ID	CNP0199552
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)	10
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	262.391
Computed dipole moment(dipole)	6.051
Total solvent accessible surface area (SASA)	643.714
Hydrophobic component of SASA (FOSA)	492.905
Hydrophilic component of SASA (FISA)	63.475
Pie component of the SASA (PISA)	87.334
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1084.31
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0337625
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.79294
Predicted polarizability in cubic angstroms (QPpolrz)	31.653
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.321
Predicted octanol/gas partition coefficient (QPlogPoct)	11.418
Predicted water/gas partition coefficient (QPlogPw)	3.043
Predicted octanol/water partition coefficient (QPlogPo/w)	4.571
Predicted aqueous solubility (QPlogS)	-5.217
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.489
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.299
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2477.26
Predicted brain/blood partition coefficient (QPlogBB)	-0.712
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1318.82
Predicted skin permeability, log Kp (QPlogKp)	-1.422
PM3 calculated ionization potential (IP(ev))	9.679
PM3 calculated electron affinity (EA(eV))	0.757
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.539
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
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)	40.711
Number of nitrogen and oxygen atoms (#NandO)	2
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
Q9Y5N1	HRH3	Histamine H3 receptor	T64765	SwissTargetPrediction
P41594	GRM5	Metabotropic glutamate receptor 5	T99347	SwissTargetPrediction
Q02083	NAAA	N-acylsphingosine-amidohydrolase (by homology)	T78326	SwissTargetPrediction
P15538	CYP11B1	Cytochrome P450 11B1	T84621	SwissTargetPrediction
P19099	CYP11B2	Cytochrome P450 11B2	T59056	SwissTargetPrediction
Q99835	SMO	Smoothened homolog	T66505	SwissTargetPrediction
Q07973	CYP24A1	Cytochrome P450 24A1	T92458	SwissTargetPrediction
P53609	PGGT1B	Geranylgeranyl transferase type I	T76396	SwissTargetPrediction
O75582	RPS6KA5	Ribosomal protein S6 kinase alpha 5	T50224	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T64765	DI0392	Somnolence	[ICD-11: MG42]	Q9Y5N1	HRH3
T99347	DI0152	Fragile X chromosome	[ICD-11: LD55]	P41594	GRM5
T99347	DI0331	Parkinsonism	[ICD-11: 8A00]	P41594	GRM5
T84621	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P15538	CYP11B1
T84621	DI0108	Cushing syndrome	[ICD-11: 5A70]	P15538	CYP11B1
T59056	DI0190	Hypertension	[ICD-11: BA00-BA04]	P19099	CYP11B2
T66505	DI0047	Basal cell carcinoma	[ICD-11: 2C32]	Q99835	SMO
T66505	DI0085	Chronic myelomonocytic leukaemia	[ICD-11: 2A40]	Q99835	SMO
T66505	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q99835	SMO
T92458	DI0351	Psoriasis	[ICD-11: EA90]	Q07973	CYP24A1
T76396	DI0241	Lymphoma	[ICD-11: 2A80-2A86]	P53609	PGGT1B