Compound ID	CDAMM01069
Common name	Cudraphenone A
IUPAC name	(7-hydroxy-2,2-dimethylchromen-6-yl)-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]methanone
Molecular formula	C₂₃H₂₄O₄

Experimental data

Retention time	11.41
Adduct	[M+H]+
Actual mz	365.172
Theoretical mz	365.174
Error	6.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6279

Identifiers and class information

Inchi key	KOJDUQIWHNYJEM-UHFFFAOYSA-N
Smiles	O=C(C1=CC=2C=CC(OC2C=C1O)(C)C)C=3C=CC=C(O)C3CC=C(C)C
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID
KNApSAcK ID	C00045809
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	11793144
PlantCyc ID
UNPD ID	UNPD180015
Coconut ID	CNP0284582
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)	6
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	364.44
Computed dipole moment(dipole)	5.118
Total solvent accessible surface area (SASA)	645.915
Hydrophobic component of SASA (FOSA)	308.239
Hydrophilic component of SASA (FISA)	104.315
Pie component of the SASA (PISA)	233.361
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1184.46
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.25
Free energy of solvation of dipole (dip^2/V)	0.0221142
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0050316
Globularity descriptor (glob)	0.838178
Predicted polarizability in cubic angstroms (QPpolrz)	39.624
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.83
Predicted octanol/gas partition coefficient (QPlogPoct)	16.417
Predicted water/gas partition coefficient (QPlogPw)	6.913
Predicted octanol/water partition coefficient (QPlogPo/w)	4.914
Predicted aqueous solubility (QPlogS)	-5.88
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.212
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.263
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1015.51
Predicted brain/blood partition coefficient (QPlogBB)	-0.788
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	503.007
Predicted skin permeability, log Kp (QPlogKp)	-2.044
PM3 calculated ionization potential (IP(ev))	8.859
PM3 calculated electron affinity (EA(eV))	0.398
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.966
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)	71.358
Number of nitrogen and oxygen atoms (#NandO)	4
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
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SwissTargetPrediction
P11926	ODC1	Ornithine decarboxylase	T60366	SwissTargetPrediction and SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SEA
P49137	MAPKAPK2	MAP kinase-activated protein kinase 2	T21307	SwissTargetPrediction
P04626	ERBB2	Receptor protein-tyrosine kinase erbB-2	T14597	SwissTargetPrediction
P14061	HSD17B1	Estradiol 17-beta-dehydrogenase 1	T44011	SwissTargetPrediction
P49327	FASN	Fatty acid synthase	T16514	SwissTargetPrediction
O75874	IDH1	Isocitrate dehydrogenase [NADP] cytoplasmic	T69563	SwissTargetPrediction
Q05655	PRKCD	Protein kinase C delta	T44861	SwissTargetPrediction
P25025	CXCR2	Interleukin-8 receptor B	T56923	SwissTargetPrediction
P14679	TYR	Tyrosinase	T97035	SEA
P14625	HSP90B1	Endoplasmin	T81311	SwissTargetPrediction

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
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T21307	DI0011	Acute laryngitis/tracheitis	[ICD-11: CA05]	P49137	MAPKAPK2
T21307	DI0181	Hidradenitis suppurativa	[ICD-11: ED92]	P49137	MAPKAPK2
T21307	DI0269	Monogenic autoinflammatory syndrome	[ICD-11: 4A60]	P49137	MAPKAPK2
T21307	DI0334	Peritoneal cancer	[ICD-11: 2C51]	P49137	MAPKAPK2
T21307	DI0352	Psoriatic arthritis	[ICD-11: FA21]	P49137	MAPKAPK2
T21307	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P49137	MAPKAPK2
T21307	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P49137	MAPKAPK2
T14597	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P04626	ERBB2
T14597	DI0238	Lung cancer	[ICD-11: 2C25]	P04626	ERBB2
T14597	DI0346	Prostate cancer	[ICD-11: 2C82]	P04626	ERBB2
T16514	DI0096	concerning food/fluid intake symptom	[ICD-11: MG43]	P49327	FASN
T69563	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	O75874	IDH1
T44861	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	Q05655	PRKCD
T56923	DI0155	Fungal infection	[ICD-11: 1F29-1F2F]	P25025	CXCR2
T56923	DI0324	Pain	[ICD-11: MG30-MG3Z]	P25025	CXCR2
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T81311	DI0238	Lung cancer	[ICD-11: 2C25]	P14625	HSP90B1