Compound ID	CDAMM00011
Common name	4-Hydroxystyrene
IUPAC name	4-ethenylphenol
Molecular formula	C₈H₈O

Experimental data

Retention time	9.99
Adduct	[M+H]+
Actual mz	121.064
Theoretical mz	121.065
Error	4.87
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7875

Identifiers and class information

Inchi key	FUGYGGDSWSUORM-UHFFFAOYSA-N
Smiles	C=CC1=CC=C(C=C1)O
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0004072
KNApSAcK ID	C00050421
FooDB ID	FDB007453
DrugBank ID
ChEBI ID	CHEBI:1883
Pubchem Compound ID	62453
PlantCyc ID
UNPD ID	UNPD62341
Coconut ID	CNP0119518
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	120.151
Computed dipole moment(dipole)	1.472
Total solvent accessible surface area (SASA)	329.225
Hydrophobic component of SASA (FOSA)	64.699
Hydrophilic component of SASA (FISA)	54.627
Pie component of the SASA (PISA)	209.9
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	499.195
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	0.75
Free energy of solvation of dipole (dip^2/V)	0.0043395
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0022781
Globularity descriptor (glob)	0.924383
Predicted polarizability in cubic angstroms (QPpolrz)	14.544
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5
Predicted octanol/gas partition coefficient (QPlogPoct)	5.985
Predicted water/gas partition coefficient (QPlogPw)	4.073
Predicted octanol/water partition coefficient (QPlogPo/w)	2.199
Predicted aqueous solubility (QPlogS)	-1.122
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.583
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.757
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3005.22
Predicted brain/blood partition coefficient (QPlogBB)	0.017
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1625.09
Predicted skin permeability, log Kp (QPlogKp)	-1.595
PM3 calculated ionization potential (IP(ev))	8.808
PM3 calculated electron affinity (EA(eV))	0.086
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.304
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)	22.544
Number of nitrogen and oxygen atoms (#NandO)	1
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
P02766	TTR	Transthyretin	T86462	SEA
P05067	APP	Beta amyloid A4 protein	T87024	SEA
P16083	NQO2	Quinone reductase 2	T75498	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P80404	ABAT	Gamma-amino-N-butyrate transaminase	T59045	SEA
Q92731	ESR2	Estrogen receptor beta	T80896	SEA
P03372	ESR1	Estrogen receptor alpha	T02506	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P62508	ESRRG	Estrogen-related receptor gamma	T59875	SEA
Q16236	NFE2L2	Nuclear factor erythroid 2-related factor 2	T88505	SEA
P51649	ALDH5A1	Succinate semialdehyde dehydrogenase	T13259	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T86462	DI0026	Amyloidosis	[ICD-11: 5D00]	P02766	TTR
T87024	DI0025	Alzheimer disease	[ICD-11: 8A20]	P05067	APP
T87024	DI0122	Diagnostic imaging	[ICD-11: N.A.]	P05067	APP
T75498	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P16083	NQO2
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
T59045	DI0060	Brain cancer	[ICD-11: 2A00]	P80404	ABAT
T59045	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P80404	ABAT
T59045	DI0135	Epileptic encephalopathy	[ICD-11: 8A62]	P80404	ABAT
T59045	DI0266	Mineral deficiency	[ICD-11: 5B5K]	P80404	ABAT
T59045	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	P80404	ABAT
T80896	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q92731	ESR2
T80896	DI0108	Cushing syndrome	[ICD-11: 5A70]	Q92731	ESR2
T80896	DI0254	Menopausal disorder	[ICD-11: GA30]	Q92731	ESR2
T80896	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	Q92731	ESR2
T02506	DI0106	COVID-19	[ICD-11: 1D6Y]	P03372	ESR1
T88505	DI0038	Ataxic disorder	[ICD-11: 8A03]	Q16236	NFE2L2
T13259	DI0122	Diagnostic imaging	[ICD-11: N.A.]	P51649	ALDH5A1
T13259	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	P51649	ALDH5A1