Compound ID	CDAMM00718
Common name	Pyrocatechol
IUPAC name	benzene-1,2-diol
Molecular formula	C₆H₆O₂

Experimental data

Retention time	11.17
Adduct	[M+Na]+
Actual mz	133.025
Theoretical mz	133.026
Error	7.65
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1638

Identifiers and class information

Inchi key	YCIMNLLNPGFGHC-UHFFFAOYSA-N
Smiles	OC=1C=CC=CC1O
Superclass	Benzenoids
Class	Phenols

Plant source

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0000957
KNApSAcK ID	C00002644
FooDB ID	FDB001512
DrugBank ID	DB02232
ChEBI ID	CHEBI:18135
Pubchem Compound ID	289
PlantCyc ID	CATECHOL
UNPD ID	UNPD186427
Coconut ID	CNP0143972
LipidMAPS ID
NANPDB ID	NANPDB_3635

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	110.112
Computed dipole moment(dipole)	2.175
Total solvent accessible surface area (SASA)	288.713
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	102.018
Pie component of the SASA (PISA)	186.695
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	422.925
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	1.5
Free energy of solvation of dipole (dip^2/V)	0.011189
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0073475
Globularity descriptor (glob)	0.943787
Predicted polarizability in cubic angstroms (QPpolrz)	11.27
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.758
Predicted octanol/gas partition coefficient (QPlogPoct)	7.026
Predicted water/gas partition coefficient (QPlogPw)	6.343
Predicted octanol/water partition coefficient (QPlogPo/w)	0.797
Predicted aqueous solubility (QPlogS)	0.716
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.136
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.332
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1067.74
Predicted brain/blood partition coefficient (QPlogBB)	-0.321
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	531.027
Predicted skin permeability, log Kp (QPlogKp)	-2.55
PM3 calculated ionization potential (IP(ev))	8.851
PM3 calculated electron affinity (EA(eV))	-0.184
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.691
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	85.817
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)	44.236
Number of nitrogen and oxygen atoms (#NandO)	2
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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
O43570	CA12	Carbonic anhydrase XII	T16987	SwissTargetPrediction and SEA
Q16790	CA9	Carbonic anhydrase IX	T64567	SwissTargetPrediction
P00918	CA2	Carbonic anhydrase II	T20401	SwissTargetPrediction and SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P05164	MPO	Myeloperoxidase	T23471	SEA
P23141	CES1	Acyl coenzyme A:cholesterol acyltransferase	T76369	SEA
P14902	IDO1	Indoleamine 2,3-dioxygenase	T89697	SEA
P08263	GSTA1	Glutathione S-transferase A1	T17221	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
P09172	DBH	Dopamine beta hydroxylase	T74937	SEA
Q9NXA8	SIRT5	NAD-dependent deacetylase sirtuin-5	T91940	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T20401	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P00918	CA2
T20401	DI0137	Essential hypertension	[ICD-11: BA00]	P00918	CA2
T20401	DI0166	Glaucoma	[ICD-11: 9C61]	P00918	CA2
T20401	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P00918	CA2
T20401	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P00918	CA2
T20401	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00918	CA2
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
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
T23471	DI0229	Left ventricular failure	[ICD-11: BD11]	P05164	MPO
T23471	DI0339	Postoperative inflammation	[ICD-11: 1A00-CA43]	P05164	MPO
T76369	DI0335	Peroxisomal disease	[ICD-11: 5C57]	P23141	CES1
T76369	DI0398	Synthesis disorder	[ICD-11: 5C52-5C59]	P23141	CES1
T89697	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P14902	IDO1
T74937	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P09172	DBH
T74937	DI0341	Post-traumatic stress disorder	[ICD-11: 6B40]	P09172	DBH