Compound ID	CDAMM02042
Common name	Coriandrone D
IUPAC name	[3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate
Molecular formula	C₁₈H₂₄O₇

Experimental data

Retention time	0.58
Adduct	[2M+H]+
Actual mz	705.315
Theoretical mz	705.311
Error	5.28
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0224

Identifiers and class information

Inchi key	ZSKZYWHCOISHNI-UHFFFAOYNA-N
Smiles	O=C1OC(C)CC2=CC(OC)=C(C(O)=C12)CC(OC(=O)C)C(O)(C)C
Superclass	Organoheterocyclic compounds
Class	Benzopyrans

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0029972
KNApSAcK ID
FooDB ID	FDB001259
DrugBank ID
ChEBI ID
Pubchem Compound ID	131750936
PlantCyc ID
UNPD ID	UNPD122833
Coconut ID	CNP0209219
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)	7
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	352.383
Computed dipole moment(dipole)	3.534
Total solvent accessible surface area (SASA)	632.143
Hydrophobic component of SASA (FOSA)	470.072
Hydrophilic component of SASA (FISA)	133.23
Pie component of the SASA (PISA)	28.841
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1126.48
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.25
Free energy of solvation of dipole (dip^2/V)	0.0110859
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.009887
Globularity descriptor (glob)	0.828257
Predicted polarizability in cubic angstroms (QPpolrz)	34.708
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.043
Predicted octanol/gas partition coefficient (QPlogPoct)	15.886
Predicted water/gas partition coefficient (QPlogPw)	8.42
Predicted octanol/water partition coefficient (QPlogPo/w)	2.851
Predicted aqueous solubility (QPlogS)	-4.371
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.356
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.449
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	540.102
Predicted brain/blood partition coefficient (QPlogBB)	-1.153
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	254.207
Predicted skin permeability, log Kp (QPlogKp)	-3.201
PM3 calculated ionization potential (IP(ev))	9.208
PM3 calculated electron affinity (EA(eV))	0.387
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.163
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	92.544
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)	113.834
Number of nitrogen and oxygen atoms (#NandO)	7
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
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P37023	ACVRL1	Serine/threonine-protein kinase receptor R3	T36959	SEA
Q9NZ70	TAK1	TGF-beta-activated kinase 1	T04361	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T36959	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P37023	ACVRL1
T04361	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	Q9NZ70	TAK1