Compound ID	CDAMM01750
Common name	Hypnumbiflavonoid A
IUPAC name	3,5-dihydroxy-2-(4-hydroxyphenyl)-11a-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2,3,7a,8-tetrahydro-[1]benzofuro[2,3-h]chromene-4,9-dione
Molecular formula	C₃₀H₂₂O₁₂

Experimental data

Retention time	2.28
Adduct	[M+H]+
Actual mz	575.12
Theoretical mz	575.118
Error	3.87
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.8334

Identifiers and class information

Inchi key	KKFWUGTXANEERY-UHFFFAOYNA-N
Smiles	O=C1C=CC2(C=3C(OC2C1)=CC(O)=C4C(=O)C(O)C(OC43)C5=CC=C(O)C=C5)C6OC=7C=C(O)C=C(O)C7C(=O)C6O
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00006526
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	101421046
PlantCyc ID
UNPD ID	UNPD6422
Coconut ID	CNP0312297
LipidMAPS ID
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)	6
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	574.497
Computed dipole moment(dipole)	2.328
Total solvent accessible surface area (SASA)	666.173
Hydrophobic component of SASA (FOSA)	77.999
Hydrophilic component of SASA (FISA)	362.409
Pie component of the SASA (PISA)	225.765
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1381.45
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	12.65
Free energy of solvation of dipole (dip^2/V)	0.0039223
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0379781
Globularity descriptor (glob)	0.900468
Predicted polarizability in cubic angstroms (QPpolrz)	47.435
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.042
Predicted octanol/gas partition coefficient (QPlogPoct)	29.932
Predicted water/gas partition coefficient (QPlogPw)	22.318
Predicted octanol/water partition coefficient (QPlogPo/w)	0.388
Predicted aqueous solubility (QPlogS)	-3.431
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.187
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.219
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.624
Predicted brain/blood partition coefficient (QPlogBB)	-2.778
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.138
Predicted skin permeability, log Kp (QPlogKp)	-6.827
PM3 calculated ionization potential (IP(ev))	9.53
PM3 calculated electron affinity (EA(eV))	0.793
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.102
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0.352
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)	226.139
Number of nitrogen and oxygen atoms (#NandO)	12
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
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P20151	KLK2	Kallikrein 2	T01908	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P49763	PGF	Placenta growth factor	T70792	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T01908	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	P20151	KLK2
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T70792	DI0095	Colorectal cancer	[ICD-11: 2B91]	P49763	PGF
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1