Compound ID	CDAMM01559
Common name	Lupinisoflavone F
IUPAC name	4-hydroxy-6-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one
Molecular formula	C₂₅H₂₆O₈

Experimental data

Retention time	4.47
Adduct	[M+H]+
Actual mz	455.172
Theoretical mz	455.17
Error	3.13
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0729

Identifiers and class information

Inchi key	BVFVJUGNDWHJBT-UHFFFAOYNA-N
Smiles	O=C1C(=COC=2C=C3OC(CC3=C(O)C12)C(O)(C)C)C=4C=CC=5OC(CC5C4O)C(O)(C)C
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00020645
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	44348258
PlantCyc ID
UNPD ID	UNPD57461
Coconut ID	CNP0168905
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)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	454.476
Computed dipole moment(dipole)	3.857
Total solvent accessible surface area (SASA)	746.068
Hydrophobic component of SASA (FOSA)	374.942
Hydrophilic component of SASA (FISA)	176.528
Pie component of the SASA (PISA)	194.598
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1349.18
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	6
Free energy of solvation of dipole (dip^2/V)	0.0110287
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0139294
Globularity descriptor (glob)	0.791468
Predicted polarizability in cubic angstroms (QPpolrz)	45.204
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.127
Predicted octanol/gas partition coefficient (QPlogPoct)	22.732
Predicted water/gas partition coefficient (QPlogPw)	12.799
Predicted octanol/water partition coefficient (QPlogPo/w)	3.899
Predicted aqueous solubility (QPlogS)	-6.262
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.944
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.834
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	209.836
Predicted brain/blood partition coefficient (QPlogBB)	-1.737
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	91.492
Predicted skin permeability, log Kp (QPlogKp)	-3.415
PM3 calculated ionization potential (IP(ev))	8.806
PM3 calculated electron affinity (EA(eV))	0.198
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.682
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.335
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)	131.327
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P09874	PARP1	Poly [ADP-ribose] polymerase-1	T06273	SwissTargetPrediction
P43405	SYK	Tyrosine-protein kinase SYK	T62431	SwissTargetPrediction
P07949	RET	Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET	T60631	SwissTargetPrediction
P35968	KDR	Vascular endothelial growth factor receptor 2	T80975	SwissTargetPrediction
O00767	SCD	Acyl-CoA desaturase	T10897	SwissTargetPrediction
P12931	SRC	Tyrosine-protein kinase SRC	T85943	SwissTargetPrediction
Q99558	MAP3K14	Mitogen-activated protein kinase kinase kinase 14	T95736	SwissTargetPrediction
P20839	IMPDH1	Inosine-5'-monophosphate dehydrogenase 1	T40111	SwissTargetPrediction
P12268	IMPDH2	Inosine-5'-monophosphate dehydrogenase 2	T89360	SwissTargetPrediction
P21453	S1PR1	Sphingosine 1-phosphate receptor Edg-1	T13852	SwissTargetPrediction
O94925	GLS	Glutaminase kidney isoform, mitochondrial	T86734	SwissTargetPrediction
Q06187	BTK	Tyrosine-protein kinase BTK	T97719	SwissTargetPrediction
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T06273	DI0006	Acquired cutaneous blood vessel malformation	[ICD-11: EF20]	P09874	PARP1
T06273	DI0143	Fallopian tube cancer	[ICD-11: 2C74]	P09874	PARP1
T06273	DI0321	Ovarian cancer	[ICD-11: 2C73]	P09874	PARP1
T06273	DI0334	Peritoneal cancer	[ICD-11: 2C51]	P09874	PARP1
T62431	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P43405	SYK
T60631	DI0095	Colorectal cancer	[ICD-11: 2B91]	P07949	RET
T60631	DI0238	Lung cancer	[ICD-11: 2C25]	P07949	RET
T60631	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	P07949	RET
T60631	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P07949	RET
T60631	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P07949	RET
T60631	DI0407	Thyroid cancer	[ICD-11: 2D10]	P07949	RET
T80975	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P35968	KDR
T80975	DI0095	Colorectal cancer	[ICD-11: 2B91]	P35968	KDR
T80975	DI0160	Gastrointestinal stromal tumour	[ICD-11: 2B5B]	P35968	KDR
T80975	DI0244	Malignant digestive organ neoplasm	[ICD-11: 2C11]	P35968	KDR
T80975	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P35968	KDR
T80975	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P35968	KDR
T80975	DI0395	Stomach cancer	[ICD-11: 2B72]	P35968	KDR
T80975	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P35968	KDR
T80975	DI0407	Thyroid cancer	[ICD-11: 2D10]	P35968	KDR
T10897	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O00767	SCD
T85943	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P12931	SRC
T85943	DI0220	Ischemia	[ICD-11: 8B10-8B11]	P12931	SRC
T85943	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	P12931	SRC
T85943	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P12931	SRC
T40111	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P20839	IMPDH1
T40111	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	P20839	IMPDH1
T40111	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	P20839	IMPDH1
T40111	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P20839	IMPDH1
T40111	DI0413	Transplant rejection	[ICD-11: NE84]	P20839	IMPDH1
T89360	DI0413	Transplant rejection	[ICD-11: NE84]	P12268	IMPDH2
T13852	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P21453	S1PR1
T13852	DI0419	Ulcerative colitis	[ICD-11: DD71]	P21453	S1PR1
T86734	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	O94925	GLS
T86734	DI0231	Leukaemia	[ICD-11: 2A60-2B33]	O94925	GLS
T86734	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	O94925	GLS
T86734	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	O94925	GLS
T97719	DI0231	Leukaemia	[ICD-11: 2A60-2B33]	Q06187	BTK
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS