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Propyl gallate
- Family: Plantae - Hypericaceae
- Kingdom: Plantae
- Class: Phenolic
| Canonical Smiles | CCCOC(=O)c1cc(O)c(c(c1)O)O |
|---|---|
| InChI | InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 |
| InChIKey | ZTHYODDOHIVTJV-UHFFFAOYSA-N |
| Formula | C10H12O5 |
| HBA | 5 |
| HBD | 3 |
| MW | 212.2 |
| Rotatable Bonds | 3 |
| TPSA | 86.99 |
| LogP | 1.37 |
| Number Rings | 1 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.3 |
| Exact Mass | 212.07 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hypericum sinaicum | Hypericaceae | Plantae | 1137027 |
Showing of synonyms
Propyl gallate
121-79-9
Propyl 3,4,5-trihydroxybenzoate
N-Propyl gallate
Progallin P
Gallic acid, propyl ester
Tenox PG
Nipagallin P
NIPA 49
3,4,5-Trihydroxybenzoic acid propyl ester
Benzoic acid, 3,4,5-trihydroxy-, propyl ester
FEMA No. 2947
N-Propyl 3,4,5-trihydroxybenzoate
Gallic acid n-propyl ester
Propylester kyseliny gallove
3,4,5-Trihydroxybenzene-1-propylcarboxylate
Gallate, Propyl
N-Propyl ester of 3,4,5-trihydroxybenzoic acid
Pro gallin P
Nipanox S 1
NSC 2626
NCI-C505888
CCRIS 541
Propyl gallate (NF)
Propyl gallate [NF]
3,4,5-Trihydroxybenzoic acid, propyl ester
3,4,5-Trihydroxybenzoic acid n-propyl ester
HSDB 591
Propyl galiate
N-propyl-gallate
Sustane PG
N-Propyl-3,4,5-Trihydroxybenzoate
NSC-2626
Propyl gallate (e 310)
EINECS 204-498-2
Propylester kyseliny gallove [Czech]
Gallic acid, n-propyl ester
UNII-8D4SNN7V92
8D4SNN7V92
INS NO.310
DTXSID5021201
AI3-17136
INS-310
NSC2626
Anhydrous propyl gallate (e 310)
PROPYL GALLATE [II]
PROPYL GALLATE [MI]
PROPYL GALLATE [FCC]
PROPYL GALLATE [FHFI]
PROPYL GALLATE [HSDB]
PROPYL GALLATE [VANDF]
DTXCID901201
PROPYL GALLATE [MART.]
E-310
PROPYL GALLATE [USP-RS]
PROPYL GALLATE [WHO-DD]
FEMA 2947
PROPYL GALLATE [EP MONOGRAPH]
PROPYL GALLATE (II)
PROPYL GALLATE (MART.)
PROPYL GALLATE (USP-RS)
Propylester kyseliny gallove (Czech)
PROPYL GALLATE (EP MONOGRAPH)
NPropyl gallate
PROPYL GALLATE [INCI]
Propyl 3,4,5trihydroxybenzoate
NPropyl 3,4,5trihydroxybenzoate
3,4,5Trihydroxybenzene1propylcarboxylate
3,4,5Trihydroxybenzoic acid npropyl ester
3,4,5Trihydroxybenzoic acid, propyl ester
Benzoic acid, 3,4,5trihydroxy, propyl ester
NPropyl ester of 3,4,5trihydroxybenzoic acid
3,4,5-TRIHYDROXYBENZOIC ACID, N-PROPYL ESTER
Flavor and Extract Manufacturers' Association No. 2947
Inchi=1/c10h12o5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13h,2-3h2,1h
Zthyoddohivtjv-uhfffaoysa-n
Gallic acid propyl ester
Gallic acid-propyl ester
MFCD00002196
CHEMBL7983
E310
CHEBI:10607
NCGC00164234-01
CAS-121-79-9
Propylgallate
Propyl gallate, powder
Propyl gallate, 98%
3,4,5-Trihydroxy-benzoic acid propyl ester
Propyl gallate (Standard)
Oprea1_580415
SCHEMBL22630
CBDivE_013134
56274-95-4
BIDD:ER0334
Propyl 3,5-trihydroxybenzoate
WLN: QR BQ CQ EVO3
HY-N0524R
N-Propyl 3,5-trihydroxybenzoate
Propyl gallate, >=98%, FCC
NCI-C50588
BCP13340
HY-N0524
Tox21_113531
Tox21_202286
Tox21_300060
BDBM50032154
S5113
AKOS001603853
CCG-207932
DB12450
FP32547
NCGC00164234-02
NCGC00164234-03
NCGC00164234-04
NCGC00254138-01
NCGC00259835-01
3,5-Trihydroxybenzene-1-propylcarboxylate
3,5-Trihydroxybenzoic acid, propyl ester
AC-11365
AC-34485
AS-11986
NCI60_002094
Propyl gallate, USP, 98.0-102.0%
DB-003766
DB-327302
Benzoic acid,4,5-trihydroxy-, propyl ester
CS-0009059
EU-0036319
G0018
NS00013163
N-Propyl ester of 3,5-trihydroxybenzoic acid
D02382
E80666
Propyl gallate, antioxidant, >=98.0% (HPLC)
Q608726
SR-01000944710
Propyl gallate, for microscopy, >=98.0% (HPLC)
SR-01000944710-1
EFFF5FFA-651C-4DE3-A25F-D807C65D5537
N-PROPYL ESTER OF 3,4,5- TRIHYDROXYBENZOIC ACID
Propyl gallate, European Pharmacopoeia (EP) Reference Standard
Propyl gallate, United States Pharmacopeia (USP) Reference Standard
Propyl gallate, Pharmaceutical Secondary Standard
Certified Reference Material
Pubchem:
4947
Cas:
121-79-9
Gnps:
CCMSLIB00005765521
Zinc:
ZINC000001532172
Kegg Ligand:
C11155
Chebi:
10607
Nmrshiftdb2:
20040759
Chembl:
CHEMBL7983
Comptox:
DTXSID5021201
Drugbank:
DB12450
Bindingdb:
50032154
CPRiL:
1270
SMILES: c1ccccc1
Level: 0
Mol. Weight: 212.2 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.76
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.71
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.21
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.38
- Plasma Protein Binding
- 36.42
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 12.72
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -0.05
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.26
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.97
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Toxic
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 4.27
- Rat (Acute)
- 2.09
- Rat (Chronic Oral)
- 2.83
- Fathead Minnow
- 4.06
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 345.98
- Hydration Free Energy
- -11.77
- Log(D) at pH=7.4
- 1.49
- Log(P)
- 1.82
- Log S
- -1.98
- Log(Vapor Pressure)
- -4.41
- Melting Point
- 124.94
- pKa Acid
- 7.2
- pKa Basic
- 4.72
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.9248 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 3 | 0.9118 |
| MAP kinase-activated protein kinase 2 | P49137 | MAPK2_HUMAN | Homo sapiens | 3 | 0.9018 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8999 |
| Fibroblast growth factor receptor 1 | P11362 | FGFR1_HUMAN | Homo sapiens | 3 | 0.8965 |
| Toxoflavin degrading enzyme | E3SET7 | E3SET7_PAEPO | Paenibacillus polymyxa | 3 | 0.8790 |
| rRNA N-glycosylase | D9J2T9 | D9J2T9_MOMBA | Momordica balsamina | 3 | 0.8703 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8641 |
| Sulfide-quinone reductase | B7JBP8 | SQRD_ACIF2 | Acidithiobacillus ferrooxidans) | 3 | 0.8530 |
| NAD(P)H-hydrate epimerase | Q8K4Z3 | NNRE_MOUSE | Mus musculus | 3 | 0.8526 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 3 | 0.8505 |
| Tyrosine-protein kinase JAK2 | O60674 | JAK2_HUMAN | Homo sapiens | 3 | 0.8493 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.8471 |
| WxcM-like protein | Q12KT8 | Q12KT8_SHEDO | Shewanella denitrificans | 4 | 0.8441 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8434 |
| Hypoxanthine-guanine phosphoribosyltransferase | P00492 | HPRT_HUMAN | Homo sapiens | 4 | 0.8428 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 3 | 0.8271 |
| Phenylalanine-4-hydroxylase | P00439 | PH4H_HUMAN | Homo sapiens | 3 | 0.8233 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8138 |
| Cytidine and deoxycytidylate deaminase zinc-binding region | Q82Y41 | Q82Y41_NITEU | Nitrosomonas europaea | 3 | 0.8120 |
| Chitinase | Q54276 | Q54276_SERMA | Serratia marcescens | 3 | 0.8118 |
| Purine nucleoside phosphorylase | P55859 | PNPH_BOVIN | Bos taurus | 4 | 0.8044 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8031 |
| 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | Q81LL4 | MTNN_BACAN | Bacillus anthracis | 3 | 0.7912 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP8 | DEOD_ECOLI | Escherichia coli | 3 | 0.7818 |
| Purine nucleoside phosphorylase | P55859 | PNPH_BOVIN | Bos taurus | 4 | 0.7784 |
| HTH-type transcriptional regulator EthR | P9WMC1 | ETHR_MYCTU | Mycobacterium tuberculosis | 3 | 0.7780 |
| Purine nucleoside phosphorylase | P55859 | PNPH_BOVIN | Bos taurus | 4 | 0.7775 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.7752 |
| Ribonuclease J | H9CZL7 | H9CZL7_DEIRD | Deinococcus radiodurans | 3 | 0.7731 |
| Estrogen receptor | P03372 | ESR1_HUMAN | Homo sapiens | 3 | 0.7664 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7643 |
| Tannase | B3Y018 | B3Y018_LACPN | Lactiplantibacillus plantarum | 4 | 0.7600 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7592 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.7572 |
| Purine nucleoside phosphorylase | P00491 | PNPH_HUMAN | Homo sapiens | 4 | 0.7544 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 3 | 0.7522 |
| Lethal(3)malignant brain tumor-like protein 1 | Q9Y468 | LMBL1_HUMAN | Homo sapiens | 3 | 0.7511 |
| Deoxycytidine kinase | P27707 | DCK_HUMAN | Homo sapiens | 4 | 0.7509 |
| Tyrosine-protein kinase JAK3 | P52333 | JAK3_HUMAN | Homo sapiens | 3 | 0.7474 |
| Purine nucleoside phosphorylase | P00491 | PNPH_HUMAN | Homo sapiens | 4 | 0.7418 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 2 | 0.7408 |
| Flavin-dependent thymidylate synthase | Q9WYT0 | THYX_THEMA | Thermotoga maritima | 3 | 0.7406 |
| Serine/threonine-protein kinase Chk1 | O14757 | CHK1_HUMAN | Homo sapiens | 3 | 0.7405 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 3 | 0.7344 |
| Histone-lysine N-methyltransferase SETD7 | Q8WTS6 | SETD7_HUMAN | Homo sapiens | 3 | 0.7279 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7256 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7242 |
| Serine/threonine-protein kinase 24 | Q9Y6E0 | STK24_HUMAN | Homo sapiens | 3 | 0.7227 |
| Thymidylate synthase | P0A884 | TYSY_ECOLI | Escherichia coli | 4 | 0.7222 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7185 |
| Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic | Q43088 | RBCMT_PEA | Pisum sativum | 3 | 0.7173 |
| Pteridine reductase 1 | Q01782 | PTR1_LEIMA | Leishmania major | 3 | 0.7171 |
| Mitogen-activated protein kinase 1 | P28482 | MK01_HUMAN | Homo sapiens | 3 | 0.7170 |
| Tyrosine-protein kinase JAK1 | P23458 | JAK1_HUMAN | Homo sapiens | 3 | 0.7170 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7162 |
| Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic | Q43088 | RBCMT_PEA | Pisum sativum | 3 | 0.7161 |
| Histone deacetylase 8 | Q9BY41 | HDAC8_HUMAN | Homo sapiens | 2 | 0.7153 |
| Cyclic GMP-AMP phosphodiesterase SMPDL3A | Q92484 | ASM3A_HUMAN | Homo sapiens | 2 | 0.7145 |
| Protein mono-ADP-ribosyltransferase PARP3 | Q9Y6F1 | PARP3_HUMAN | Homo sapiens | 3 | 0.7131 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7122 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7117 |
| Albumin | P02768 | ALBU_HUMAN | Homo sapiens | 3 | 0.7101 |
| Uridine phosphorylase | Q9KT71 | Q9KT71_VIBCH | Vibrio cholerae serotype O1 | 4 | 0.7082 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7051 |
| cAMP-dependent protein kinase catalytic subunit alpha | P00517 | KAPCA_BOVIN | Bos taurus | 3 | 0.7038 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7033 |
| Glucose-1-phosphate thymidylyltransferase | Q9AGY4 | Q9AGY4_ANETH | Aneurinibacillus thermoaerophilus | 4 | 0.7019 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7009 |