Compound ID	CDAMM01652
Common name	Tephrowatsin B
IUPAC name	5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2H-chromene
Molecular formula	C₂₂H₂₄O₃

Experimental data

Retention time	8.9
Adduct	[M+H]+
Actual mz	337.179
Theoretical mz	337.18
Error	3.19
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.944

Identifiers and class information

Inchi key	GTWNOIJIMUFLGQ-TWYLJJHKNA-N
Smiles	O(C1=CC(OC)=C(C=2OC(C=CC12)C=3C=CC=CC3)CC=C(C)C)C
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00008792
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74977234
PlantCyc ID
UNPD ID	UNPD2355
Coconut ID	CNP0150740
LipidMAPS ID	LMPK12020283
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	336.43
Computed dipole moment(dipole)	3.171
Total solvent accessible surface area (SASA)	643.159
Hydrophobic component of SASA (FOSA)	368.783
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	274.376
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1153.86
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2.25
Free energy of solvation of dipole (dip^2/V)	0.0087165
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.827211
Predicted polarizability in cubic angstroms (QPpolrz)	40.075
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.866
Predicted octanol/gas partition coefficient (QPlogPoct)	13.961
Predicted water/gas partition coefficient (QPlogPw)	4.467
Predicted octanol/water partition coefficient (QPlogPo/w)	5.394
Predicted aqueous solubility (QPlogS)	-7.894
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.894
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.636
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	-0.098
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-0.169
PM3 calculated ionization potential (IP(ev))	8.557
PM3 calculated electron affinity (EA(eV))	0.099
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	1.196
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	20.568
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
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
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
O14980	XPO1	Exportin-1	T51407	SEA
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SEA
P14679	TYR	Tyrosinase	T97035	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
T51407	DI0234	Liposarcoma	[ICD-11: 2B59]	O14980	XPO1
T51407	DI0274	Multiple myeloma	[ICD-11: 2A83]	O14980	XPO1
T51407	DI0395	Stomach cancer	[ICD-11: 2B72]	O14980	XPO1
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