Select a section from the left sidebar
6-(4-hydroxy)benzoate
- Family: Plantae - Convolvulaceae
- Kingdom: Plantae
-
Class: Glycoside
- Subclass: Cyanogenic Diglucoside
| Canonical Smiles | [O-]C(=O)c1ccc(cc1)O |
|---|---|
| InChI | InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1 |
| InChIKey | FJKROLUGYXJWQN-UHFFFAOYSA-M |
| Formula | C7H5O3- |
| HBA | 3 |
| HBD | 1 |
| MW | 137.11 |
| Rotatable Bonds | 1 |
| TPSA | 60.36 |
| LogP | -0.24 |
| Number Rings | 1 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 10 |
| Formal Charge | -1 |
| Fraction CSP3 | 0.0 |
| Exact Mass | 137.02 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Iochroma cyaneum | Convolvulaceae | Plantae | 362357 |
| 2 | Merremia dissecta | Convolvulaceae | Plantae | 197414 |
Showing of synonyms
6-(4-hydroxy)benzoate
4-hydroxybenzoate
P-hydroxybenzoate
P-Hydroxybenzoate anion
Benzoic acid, 4-hydroxy-, ion(1-)
456-23-5
4-Hydroxybenzoate ion
8MJB9HSC8Q
Benzoic acid, p-hydroxy-, ion(1-)
3pcc
3pch
Hydroxybenzoic acid
4-hydroxy-benzoate
Benzoic acid, p-hydroxy
WLN: QVR DQ
CHEMBL1762656
NSC4961
DB04242
NCGC00166040-01
C00156
AE-848/32195059
Parahydroxybenzoate
4-carboxyphenolate
4-oxidanylbenzoate
Para-hydroxybenzoate
4e3g
PHB
UNII-8MJB9HSC8Q
H20059_ALDRICH
W398608_ALDRICH
P-Hydroxybenzoic acid monoanion
240141_ALDRICH
P-Hydroxybenzoic acid ion(1-)
54630_FLUKA
CHEBI:17879
4-hydroxybenzoic acid, ion(1-)
DTXSID10196564
FJKROLUGYXJWQN-UHFFFAOYSA-M
AIDS018038
AIDS-018038
BDBM50340074
P-HYDROXYBENZENECARBOXYLIC ACID
ST5210584
NS00134210
A846111
Q27102693
- Sattar EA, Glasl H, et al. (1990). Hydroxycinnamic acid amides from Iochroma cyaneum. Phytochemistry,1990,29(12),3931-3933. [View]
Pubchem:
54675830
Cas:
456-23-5
Gnps:
CCMSLIB00012176079
Chebi:
17879
Nmrshiftdb2:
20096499
Metabolights:
MTBLC17879
Comptox:
DTXSID10196564
Bindingdb:
50340074
CPRiL:
11241
SMILES: c1ccccc1
Level: 0
Mol. Weight: 137.11 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.23
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.92
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.92
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.58
- Plasma Protein Binding
- 23.5
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.33
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.2
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.31
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.57
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 2.37
- Rat (Acute)
- 2.34
- Rat (Chronic Oral)
- 2.71
- Fathead Minnow
- 3.88
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 284.48
- Hydration Free Energy
- -9.89
- Log(D) at pH=7.4
- -0.69
- Log(P)
- 1.54
- Log S
- -1.41
- Log(Vapor Pressure)
- -3.23
- Melting Point
- 217.47
- pKa Acid
- 6.23
- pKa Basic
- 0.95
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.9658 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 3 | 0.9556 |
| Protocatechuate 3,4-dioxygenase beta chain | P00437 | PCXB_PSEPU | Pseudomonas putida | 3 | 0.9493 |
| Protocatechuate 3,4-dioxygenase beta chain | P00437 | PCXB_PSEPU | Pseudomonas putida | 3 | 0.9464 |
| Flavoredoxin | Q72HI0 | Q72HI0_THET2 | Thermus thermophilus | 3 | 0.9371 |
| L-lactate dehydrogenase (cytochrome) | P00175 | CYB2_YEAST | Saccharomyces cerevisiae | 3 | 0.9340 |
| Polymerase acidic protein | Q5EP34 | Q5EP34_9INFA | Influenza A virus | 3 | 0.9275 |
| Vanillate porin OpdK | Q9HUR5 | Q9HUR5_PSEAE | Pseudomonas aeruginosa | 3 | 0.9261 |
| Vanillate porin OpdK | Q9HUR5 | Q9HUR5_PSEAE | Pseudomonas aeruginosa | 3 | 0.9187 |
| Carbonic anhydrase 5A, mitochondrial | P23589 | CAH5A_MOUSE | Mus musculus | 3 | 0.9129 |
| NADPH dehydrogenase 1 | Q02899 | OYE1_SACPS | Saccharomyces pastorianus | 3 | 0.9045 |
| Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 3 | 0.8981 |
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 3 | 0.8946 |
| Aromatic-amino-acid aminotransferase | P95468 | TYRB_PARDE | Paracoccus denitrificans | 3 | 0.8938 |
| Dihydropteroate synthase | Q81VW8 | Q81VW8_BACAN | Bacillus anthracis | 3 | 0.8861 |
| Pantothenate synthetase | P9WIL4 | PANC_MYCTO | Mycobacterium tuberculosis | 3 | 0.8765 |
| p-hydroxyphenylacetate 3-hydroxylase, oxygenase component | Q6Q272 | HPAH_ACIBA | Acinetobacter baumannii | 3 | 0.8660 |
| Chorismate pyruvate-lyase | P26602 | UBIC_ECOLI | Escherichia coli | 3 | 0.8627 |
| L-lactate dehydrogenase A chain | P04642 | LDHA_RAT | Rattus norvegicus | 3 | 0.8588 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8550 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.8456 |
| Protocatechuate 3,4-dioxygenase beta chain | P00437 | PCXB_PSEPU | Pseudomonas putida | 3 | 0.8411 |
| Carbonic anhydrase | Q39588 | Q39588_CHLRE | Chlamydomonas reinhardtii | 3 | 0.8099 |
| S-norcoclaurine synthase | Q67A25 | NCS_THLFG | Thalictrum flavum subsp. glaucum | 3 | 0.7954 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | P48736 | PK3CG_HUMAN | Homo sapiens | 3 | 0.7874 |
| Thymidylate synthase | P0A884 | TYSY_ECOLI | Escherichia coli | 2 | 0.7759 |
| Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 3 | 0.7749 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7742 |
| APH(2'')-Id | O68183 | O68183_ENTCA | Enterococcus casseliflavus | 3 | 0.7721 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 2 | 0.7506 |
| RNA-dependent RNA polymerase | Q6A562 | Q6A562_9VIRU | Thosea asigna virus | 2 | 0.7468 |
| Beta-galactoside alpha-2,6-sialyltransferase 1 | P15907 | SIAT1_HUMAN | Homo sapiens | 3 | 0.7444 |
| Mitochondrial poly(A) polymerase | F1NBW0 | F1NBW0_CHICK | Gallus gallus | 2 | 0.7375 |
| N-acetyltransferase domain-containing protein | Q9HV14 | Q9HV14_PSEAE | Pseudomonas aeruginosa | 3 | 0.7367 |
| Serine/threonine-protein kinase Chk1 | O14757 | CHK1_HUMAN | Homo sapiens | 3 | 0.7363 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7342 |
| Chloramphenicol 3-O phosphotransferase | Q56148 | CPT_STRVP | Streptomyces venezuelae | 2 | 0.7337 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7330 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7321 |
| 2-phospho-L-lactate transferase | Q8PVT6 | COFD_METMA | Methanosarcina mazei | 2 | 0.7320 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7311 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 3 | 0.7301 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase | O00408 | PDE2A_HUMAN | Homo sapiens | 3 | 0.7300 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7252 |
| Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | Q8N5Z0 | AADAT_HUMAN | Homo sapiens | 2 | 0.7246 |
| Phenylalanine-4-hydroxylase | P00439 | PH4H_HUMAN | Homo sapiens | 2 | 0.7241 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 2 | 0.7209 |
| Chloramphenicol 3-O phosphotransferase | Q56148 | CPT_STRVP | Streptomyces venezuelae | 2 | 0.7192 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 3 | 0.7175 |
| NADPH-dependent 7-cyano-7-deazaguanine reductase | Q9KTK0 | QUEF_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7144 |
| Glutamate receptor 2 | P19491 | GRIA2_RAT | Rattus norvegicus | 2 | 0.7135 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7133 |
| 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | Q81LL4 | MTNN_BACAN | Bacillus anthracis | 2 | 0.7105 |
| Inosine-5'-monophosphate dehydrogenase | P50097 | IMDH_TRIFO | Tritrichomonas foetus | 2 | 0.7092 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 2 | 0.7080 |
| Tannase | B3Y018 | B3Y018_LACPN | Lactiplantibacillus plantarum | 3 | 0.7078 |
| Albumin | P02768 | ALBU_HUMAN | Homo sapiens | 2 | 0.7064 |
| N-acetyltransferase domain-containing protein | Q9HV14 | Q9HV14_PSEAE | Pseudomonas aeruginosa | 2 | 0.7053 |
| Thymidine kinase | P0DTH5 | KITH_HHV11 | Human herpesvirus 1 | 2 | 0.7045 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7042 |
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 2 | 0.7039 |
| Fructose-1,6-bisphosphatase 1 | P09467 | F16P1_HUMAN | Homo sapiens | 2 | 0.7032 |
| p-hydroxybenzoate hydroxylase | P00438 | PHHY_PSEFL | Pseudomonas fluorescens | 3 | 0.7030 |
| Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 2 | 0.7018 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 2 | 0.7008 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 2 | 0.7008 |
| Formate--tetrahydrofolate ligase | P21164 | FTHS_MOOTH | Moorella thermoacetica | 2 | 0.7004 |