Compound ID	CDAMM01488
Common name	Tephcalostan
IUPAC name	6-prop-1-en-2-yl-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-1(13),2(10),3,8,14,16(20),21-heptaen-12-one
Molecular formula	C₂₁H₁₄O₆

Experimental data

Retention time	10.33
Adduct	[M+H]+
Actual mz	363.091
Theoretical mz	363.086
Error	12.46
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3893

Identifiers and class information

Inchi key	KKHJPBHZHXWSPP-UHFFFAOYNA-N
Smiles	O=C1OC2=CC=3OC(C(=C)C)CC3C=C2C=4OC5=CC=6OCOC6C=C5C14
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids

Plant source

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

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00018970
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	11013898
PlantCyc ID
UNPD ID	UNPD75643
Coconut ID	CNP0382981
LipidMAPS ID	LMPK12090001
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)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	362.338
Computed dipole moment(dipole)	7.162
Total solvent accessible surface area (SASA)	561.33
Hydrophobic component of SASA (FOSA)	246.521
Hydrophilic component of SASA (FISA)	61.804
Pie component of the SASA (PISA)	253.005
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1007.57
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	5.25
Free energy of solvation of dipole (dip^2/V)	0.0509037
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.86589
Predicted polarizability in cubic angstroms (QPpolrz)	35.943
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.849
Predicted octanol/gas partition coefficient (QPlogPoct)	15.175
Predicted water/gas partition coefficient (QPlogPw)	8.162
Predicted octanol/water partition coefficient (QPlogPo/w)	3.18
Predicted aqueous solubility (QPlogS)	-3.943
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.517
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.909
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2569.26
Predicted brain/blood partition coefficient (QPlogBB)	-0.046
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1371.84
Predicted skin permeability, log Kp (QPlogKp)	-1.671
PM3 calculated ionization potential (IP(ev))	8.744
PM3 calculated electron affinity (EA(eV))	1.202
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.096
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)	75.373
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SwissTargetPrediction
O60674	JAK2	Tyrosine-protein kinase JAK2	T08391	SwissTargetPrediction
O75116	ROCK2	Rho-associated protein kinase 2	T06093	SwissTargetPrediction
Q15858	SCN9A	Sodium channel protein type IX alpha subunit	T12119	SwissTargetPrediction
Q05397	PTK2	Focal adhesion kinase 1	T15068	SwissTargetPrediction
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T02703	DI0083	Chronic kidney disease	[ICD-11: GB61]	P35228	NOS2
T02703	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P35228	NOS2
T02703	DI0375	Sepsis	[ICD-11: 1G40-1G41]	P35228	NOS2
T02703	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P35228	NOS2
T08391	DI0039	Atopic eczema	[ICD-11: EA80]	O60674	JAK2
T08391	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	O60674	JAK2
T08391	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	O60674	JAK2
T08391	DI0404	Thrombocytosis	[ICD-11: 3B63]	O60674	JAK2
T06093	DI0168	Graft-versus-host disease	[ICD-11: 4B24]	O75116	ROCK2
T12119	DI0051	Bipolar disorder	[ICD-11: 6A60]	Q15858	SCN9A
T12119	DI0087	Chronic pain	[ICD-11: MG30]	Q15858	SCN9A
T12119	DI0140	Extremities vasodilatation	[ICD-11: EG00]	Q15858	SCN9A
T12119	DI0163	General pain disorder	[ICD-11: 8E43]	Q15858	SCN9A
T12119	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	Q15858	SCN9A
T12119	DI0324	Pain	[ICD-11: MG30-MG3Z]	Q15858	SCN9A
T12119	DI0358	Radiculopathy	[ICD-11: 8B93]	Q15858	SCN9A
T12119	DI0415	Trigeminal nerve disorder	[ICD-11: 8B82]	Q15858	SCN9A
T15068	DI0262	Metastatic tumour	[ICD-11: 2D50-2E2Z]	Q05397	PTK2
T15068	DI0321	Ovarian cancer	[ICD-11: 2C73]	Q05397	PTK2
T15068	DI0326	Pancreatic cancer	[ICD-11: 2C10]	Q05397	PTK2
T15068	DI0334	Peritoneal cancer	[ICD-11: 2C51]	Q05397	PTK2
T15068	DI0356	Pulmonary hypertension	[ICD-11: BB01]	Q05397	PTK2
T15068	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q05397	PTK2
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1