Compound ID	CDAMM01073
Common name	Siccanochromene B
IUPAC name	2-[2-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)ethyl]-2,7-dimethylchromen-5-ol
Molecular formula	C₂₂H₃₀O₃

Experimental data

Retention time	12.25
Adduct	[2M+NH4]2+
Actual mz	351.238
Theoretical mz	351.236
Error	6.52
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.703

Identifiers and class information

Inchi key	OAQYEIUJYLXPKM-RXEWNDAWNA-N
Smiles	OC1=CC(=CC=2OC(C=CC12)(C)CCC3C4(OC4)CCCC3(C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00023934
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	12315531
PlantCyc ID
UNPD ID	UNPD154054
Coconut ID	CNP0254161
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	342.477
Computed dipole moment(dipole)	4.212
Total solvent accessible surface area (SASA)	616.815
Hydrophobic component of SASA (FOSA)	449.955
Hydrophilic component of SASA (FISA)	46.714
Pie component of the SASA (PISA)	120.146
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1150.47
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.015422
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0056743
Globularity descriptor (glob)	0.860851
Predicted polarizability in cubic angstroms (QPpolrz)	38.467
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.341
Predicted octanol/gas partition coefficient (QPlogPoct)	15.724
Predicted water/gas partition coefficient (QPlogPw)	6.368
Predicted octanol/water partition coefficient (QPlogPo/w)	4.865
Predicted aqueous solubility (QPlogS)	-5.588
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.148
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.357
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3572.01
Predicted brain/blood partition coefficient (QPlogBB)	-0.098
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1958.77
Predicted skin permeability, log Kp (QPlogKp)	-1.573
PM3 calculated ionization potential (IP(ev))	8.694
PM3 calculated electron affinity (EA(eV))	0.14
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.913
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)	38.323
Number of nitrogen and oxygen atoms (#NandO)	3
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
P16050	ALOX15	Arachidonate 15-lipoxygenase	T16042	SwissTargetPrediction
P18054	ALOX12	Arachidonate 12-lipoxygenase	T35527	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names