Compound ID	CDAMM01508
Common name	Ikarisoside F
IUPAC name	3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Molecular formula	C₃₁H₃₆O₁₄

Experimental data

Retention time	8.42
Adduct	[M+H]+
Actual mz	633.21
Theoretical mz	633.218
Error	12.44
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2761

Identifiers and class information

Inchi key	ASPIQZXMZNLGRL-FCBGNLNSNA-N
Smiles	O=C1C(OC2OC(C)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC=4C1=C(O)C=C(O)C4CC=C(C)C)C=5C=CC(O)=CC5
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00005807
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	13964060
PlantCyc ID
UNPD ID	UNPD170836
Coconut ID	CNP0280892
LipidMAPS ID	LMPK12111712
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	14
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	632.617
Computed dipole moment(dipole)	3.21
Total solvent accessible surface area (SASA)	823.413
Hydrophobic component of SASA (FOSA)	396.074
Hydrophilic component of SASA (FISA)	281.914
Pie component of the SASA (PISA)	145.425
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1657.54
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	18.1
Free energy of solvation of dipole (dip^2/V)	0.0062171
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.058158
Globularity descriptor (glob)	0.822604
Predicted polarizability in cubic angstroms (QPpolrz)	52.58
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.021
Predicted octanol/gas partition coefficient (QPlogPoct)	38.086
Predicted water/gas partition coefficient (QPlogPw)	29.6
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.006
Predicted aqueous solubility (QPlogS)	-3.067
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.558
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.096
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	21.014
Predicted brain/blood partition coefficient (QPlogBB)	-3.058
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	7.606
Predicted skin permeability, log Kp (QPlogKp)	-4.859
PM3 calculated ionization potential (IP(ev))	8.73
PM3 calculated electron affinity (EA(eV))	0.411
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-0.777
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	11.705
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)	213.487
Number of nitrogen and oxygen atoms (#NandO)	14
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
O43570	CA12	Carbonic anhydrase XII	T16987	SwissTargetPrediction
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SwissTargetPrediction
P22748	CA4	Carbonic anhydrase IV	T53378	SwissTargetPrediction
P15121	AKR1B1	Aldose reductase	T26623	SwissTargetPrediction
O76074	PDE5A	Phosphodiesterase 5A	T07663	SwissTargetPrediction
P60568	IL2	Interleukin-2	T61698	SEA
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9NPH5	NOX4	NADPH oxidase 4	T29741	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T53378	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P22748	CA4
T53378	DI0166	Glaucoma	[ICD-11: 9C61]	P22748	CA4
T53378	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P22748	CA4
T26623	DI0298	Neuropathy	[ICD-11: 8C0Z]	P15121	AKR1B1
T26623	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P15121	AKR1B1
T07663	DI0190	Hypertension	[ICD-11: BA00-BA04]	O76074	PDE5A
T07663	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	O76074	PDE5A
T07663	DI0378	Sexual dysfunction	[ICD-11: HA00-HA01]	O76074	PDE5A
T07663	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	O76074	PDE5A
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T56556	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	Q9UNQ0	ABCG2
T56556	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9UNQ0	ABCG2
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T29741	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q9NPH5	NOX4
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1