Compound ID	CDAMM01154
Common name	Artemidinol
IUPAC name	3-but-1-enyl-5-hydroxyisochromen-1-one
Molecular formula	C₁₃H₁₂O₃

Experimental data

Retention time	20.5
Adduct	[M+H]+
Actual mz	217.083
Theoretical mz	217.086
Error	14.63
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9325

Identifiers and class information

Inchi key	QBZHMYUXUVZDQT-HYXAFXHYSA-N
Smiles	O=C1OC(C=CCC)=CC=2C(O)=CC=CC12
Superclass	Phenylpropanoids and polyketides
Class	Isocoumarins and derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0030647
KNApSAcK ID	C00043284
FooDB ID	FDB002553
DrugBank ID
ChEBI ID
Pubchem Compound ID	71438968
PlantCyc ID
UNPD ID	UNPD117500
Coconut ID	CNP0188366
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)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	216.236
Computed dipole moment(dipole)	5.174
Total solvent accessible surface area (SASA)	470.738
Hydrophobic component of SASA (FOSA)	170.17
Hydrophilic component of SASA (FISA)	110.253
Pie component of the SASA (PISA)	190.314
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	764.993
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.25
Free energy of solvation of dipole (dip^2/V)	0.0349972
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0069041
Globularity descriptor (glob)	0.859325
Predicted polarizability in cubic angstroms (QPpolrz)	24.352
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.543
Predicted octanol/gas partition coefficient (QPlogPoct)	11.271
Predicted water/gas partition coefficient (QPlogPw)	6.901
Predicted octanol/water partition coefficient (QPlogPo/w)	2.228
Predicted aqueous solubility (QPlogS)	-3.252
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.92
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.716
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	892.006
Predicted brain/blood partition coefficient (QPlogBB)	-0.613
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	437.224
Predicted skin permeability, log Kp (QPlogKp)	-2.593
PM3 calculated ionization potential (IP(ev))	8.67
PM3 calculated electron affinity (EA(eV))	0.829
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.043
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	92.798
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)	59.256
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
Q92731	ESR2	Estrogen receptor beta	T80896	SEA
P03372	ESR1	Estrogen receptor alpha	T02506	SEA
Q16549	PCSK7	Subtilisin/kexin type 7	T33211	SEA
Q86U86	PBRM1	Protein polybromo-1	T00973	SEA
O35273	SMAD3	Mothers against decapentaplegic homolog 3	T35445	SEA
Q15717	ELAVL1	ELAV-like protein 1	T78349	SEA
H3BPQ1	TCF4	Transcription factor 7-like 2	T54646	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T80896	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q92731	ESR2
T80896	DI0108	Cushing syndrome	[ICD-11: 5A70]	Q92731	ESR2
T80896	DI0254	Menopausal disorder	[ICD-11: GA30]	Q92731	ESR2
T80896	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	Q92731	ESR2
T02506	DI0106	COVID-19	[ICD-11: 1D6Y]	P03372	ESR1
T35445	DI0226	Kidney fibrosis	[ICD-11: GC01]	O35273	SMAD3