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Salicylaldehyde
- Family: Plantae - Cyperaceae
- Kingdom: Plantae
- Class: Phenolic
| Canonical Smiles | O=Cc1ccccc1O |
|---|---|
| InChI | InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H |
| InChIKey | SMQUZDBALVYZAC-UHFFFAOYSA-N |
| Formula | C7H6O2 |
| HBA | 2 |
| HBD | 1 |
| MW | 122.12 |
| Rotatable Bonds | 1 |
| TPSA | 37.3 |
| LogP | 1.2 |
| Number Rings | 1 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.0 |
| Exact Mass | 122.04 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Erigeron floribundus | Asteraceae | Plantae | 91244 |
| 2 | Erythrina schliebenii | Annonaceae | Plantae | 2590720 |
| 3 | Cyperus alternifolius | Cyperaceae | Plantae | 4611 |
Showing of synonyms
Salicylaldehyde
2-Hydroxybenzaldehyde
90-02-8
O-Hydroxybenzaldehyde
O-Formylphenol
Salicylal
2-Formylphenol
Salicylic aldehyde
Salicyladehyde
Salicylaldehyd
Salizylaldehyd
Benzaldehyde, o-hydroxy-
FEMA No. 3004
NSC 49178
CCRIS 7451
HSDB 721
Salicylylaldehyde
EINECS 201-961-0
UNII-17K64GZH20
BRN 0471388
DTXSID1021792
CHEBI:16008
AI3-02174
17K64GZH20
NSC-49178
DTXCID001792
EC 201-961-0
4-08-00-00176 (Beilstein Handbook Reference)
NSC-83559
NSC-83560
NSC-83561
NSC-83562
NSC-97202
NSC-112278
Salicylylal
Benzaldehyde, o-hydroxy
Benzaldehyde, 2-hydroxy
201-961-0
Benzaldehyde, 2-hydroxy-
2-HYDROXY-BENZALDEHYDE
MFCD00003317
2-hydroxy benzaldehyde
CHEMBL108925
Benzaldehyde, hydroxy-
Salicyl aldehyde
CAS-90-02-8
27761-48-4
2-Hydroxy(formyl-~13~C)benzaldehyde
2-(~2~H)Hydroxy(formyl-~2~H_5_)benzaldehyde
Hydroxylbenzaldehyde
Hydroxy benzaldehyde
Dembrexine Hydrochloride Monohydrate Imp. D (EP)
Dembrexine Imp. D (EP)
Dembrexine Hydrochloride Monohydrate Impurity D
Dembrexine Impurity D
Hydroxyl benzaldehyde
2-hyroxy-benzaldehyde
2-oxidanylbenzaldehyde
O-hydroxy benzaldehyde
Salicylaldehyde, 8CI
2- hydroxybenzaldehyde
2'-Hydroxybenzaldehyde
WLN: VHR BQ
Bmse000677
SALICYLALDEHYDE [MI]
SCHEMBL15395
SALICYLALDEHYDE [FCC]
SALICYLALDEHYDE [FHFI]
SALICYLALDEHYDE [HSDB]
Salicylaldehyde, >=98%, FG
FEMA 3004
Salicylaldehyde, p.a., 99.0%
BCP31374
CS-D1188
GNA45802
NSC49178
Salicylaldehyde, analytical standard
Tox21_201737
Tox21_302929
BDBM50139367
NSC187662
Salicylaldehyde, reagent grade, 98%
STL194289
AKOS000119187
2-hydroxybenzaldehyde (salicylaldehyde)
FS34067
NSC-187662
NCGC00249108-01
NCGC00256460-01
NCGC00259286-01
AS-13997
NS00013184
S0275
Salicylaldehyde, redist., >=99.0% (GC)
EN300-18033
C06202
A843413
Q414492
Z57127523
F2190-0607
InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9
- Farrag A.R.H, Abdallah H.M.I, et al. (2019). Antiulcer activity of Cyperus alternifolius in relation to its UPLC-MS metabolite fingerprint: A mechanistic study. Phytomedicine : international journal of phytotherapy and phytopharmacology, 2019, 62, 152970. [View] [PubMed]
- Berto C, Maggi F, et al. (2014). Phenolic constituents of Erigeron floribundus (Asteraceae), a Cameroonian medicinal plant.. Natural Product Communications, 2014, 9(12), 1691-1964. [View] [PubMed]
- Nyandoro SS, Munissi JJ, et al. (2017). Polyoxygenated cyclohexenes and other constituents of Cleistochlamys kirkii leaves. Journal of Natural Products,2017,80(1),114-125. [View] [PubMed]
Pubchem:
6998
Cas:
90-02-8
Zinc:
ZINC000000896073
Kegg Ligand:
C06202
Chebi:
16008
Nmrshiftdb2:
10005738
Metabolights:
MTBLC16008
Chembl:
CHEMBL108925
Comptox:
DTXSID1021792
Pdb Ligand:
NK
Bindingdb:
50139367
CPRiL:
10293
SMILES: c1ccccc1
Level: 0
Mol. Weight: 122.12 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.28
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.8
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.3
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.23
- Plasma Protein Binding
- 30.54
- 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
- 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
- 8.08
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -0.16
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.78
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.6
- Micronucleos
- Toxic
- 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
- 3.17
- Rat (Acute)
- 2.37
- Rat (Chronic Oral)
- 2.07
- Fathead Minnow
- 3.81
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 229.66
- Hydration Free Energy
- -6.35
- Log(D) at pH=7.4
- 1.51
- Log(P)
- 1.94
- Log S
- -1.45
- Log(Vapor Pressure)
- -1.81
- Melting Point
- 42.4
- pKa Acid
- 8.38
- pKa Basic
- 2.3
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| ATP-dependent molecular chaperone HSP82 | P02829 | HSP82_YEAST | Saccharomyces cerevisiae | 3 | 0.9449 |
| Endoplasmin | P41148 | ENPL_CANLF | Canis lupus familiaris | 3 | 0.9296 |
| ATP-dependent molecular chaperone HSP82 | P02829 | HSP82_YEAST | Saccharomyces cerevisiae | 3 | 0.9255 |
| ATP-dependent molecular chaperone HSP82 | P02829 | HSP82_YEAST | Saccharomyces cerevisiae | 3 | 0.9055 |
| Gag-Pol polyprotein | P03367 | POL_HV1BR | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.8986 |
| Soluble cytochrome b562 | P0ABE7 | C562_ECOLX | Escherichia coli | 3 | 0.8559 |
| rRNA methylase | Q8DSS3 | Q8DSS3_STRMU | Streptococcus mutans serotype c | 2 | 0.8432 |
| Sulfotransferase 1A1 | P50225 | ST1A1_HUMAN | Homo sapiens | 3 | 0.8111 |
| 3-phosphoinositide-dependent protein kinase 1 | O15530 | PDPK1_HUMAN | Homo sapiens | 3 | 0.7898 |
| Ribosome-inactivating protein 3 | P25891 | RIP3_MAIZE | Zea mays | 3 | 0.7874 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7838 |
| Dihydropteroate synthase | Q81VW8 | Q81VW8_BACAN | Bacillus anthracis | 3 | 0.7813 |
| Class 10 plant pathogenesis-related protein 2B | Q9LLQ2 | P102B_LUPLU | Lupinus luteus | 2 | 0.7811 |
| Serine/threonine-protein kinase Chk1 | O14757 | CHK1_HUMAN | Homo sapiens | 3 | 0.7705 |
| NADPH dehydrogenase 1 | Q02899 | OYE1_SACPS | Saccharomyces pastorianus | 2 | 0.7630 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 3 | 0.7623 |
| N-acetyltransferase domain-containing protein | Q9HV14 | Q9HV14_PSEAE | Pseudomonas aeruginosa | 2 | 0.7575 |
| Prostaglandin F2a synthase | Q8I6L9 | Q8I6L9_TRYCR | Trypanosoma cruzi | 2 | 0.7567 |
| Tetracycline repressor protein class H | P51561 | TETR8_PASMD | Pasteurella multocida | 2 | 0.7535 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7534 |
| Ceramide transfer protein | Q9Y5P4 | CERT_HUMAN | Homo sapiens | 2 | 0.7490 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 2 | 0.7462 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7430 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | Q9C0B1 | FTO_HUMAN | Homo sapiens | 2 | 0.7427 |
| Flavoredoxin | Q72HI0 | Q72HI0_THET2 | Thermus thermophilus | 2 | 0.7423 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 2 | 0.7404 |
| 2-phospho-L-lactate transferase | Q8PVT6 | COFD_METMA | Methanosarcina mazei | 2 | 0.7394 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7382 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7375 |
| ADP compounds hydrolase NudE | P45799 | NUDE_ECOLI | Escherichia coli | 2 | 0.7364 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 2 | 0.7320 |
| Biflaviolin synthase CYP158A2 | Q9FCA6 | C1582_STRCO | Streptomyces coelicolor / M145) | 2 | 0.7319 |
| Biflaviolin synthase CYP158A1 | Q9KZF5 | C1581_STRCO | Streptomyces coelicolor / M145) | 2 | 0.7317 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 2 | 0.7296 |
| Stromelysin-1 | P08254 | MMP3_HUMAN | Homo sapiens | 2 | 0.7266 |
| Chloramphenicol 3-O phosphotransferase | Q56148 | CPT_STRVP | Streptomyces venezuelae | 2 | 0.7263 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7248 |
| Lethal factor | P15917 | LEF_BACAN | Bacillus anthracis | 2 | 0.7245 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7244 |
| D-alanyl-D-alanine carboxypeptidase | P15555 | DAC_STRSR | Streptomyces sp | 2 | 0.7234 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7227 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.7207 |
| Serine/threonine-protein kinase Chk2 | O96017 | CHK2_HUMAN | Homo sapiens | 2 | 0.7202 |
| NAD-dependent protein deacetylase | Q9WYW0 | NPD_THEMA | Thermotoga maritima | 2 | 0.7197 |
| ATP-dependent molecular chaperone HSP82 | P02829 | HSP82_YEAST | Saccharomyces cerevisiae | 2 | 0.7190 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 2 | 0.7187 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7178 |
| Fibroblast growth factor receptor 2 | P21802 | FGFR2_HUMAN | Homo sapiens | 2 | 0.7168 |
| Cyclic GMP-AMP phosphodiesterase SMPDL3A | Q92484 | ASM3A_HUMAN | Homo sapiens | 2 | 0.7166 |
| 3-hydroxyanthranilate 3,4-dioxygenase | Q1LCS4 | 3HAO_CUPMC | Cupriavidus metallidurans | 2 | 0.7163 |
| L-lactate dehydrogenase A chain | P04642 | LDHA_RAT | Rattus norvegicus | 2 | 0.7146 |
| Purine nucleoside phosphorylase DeoD-type | B1JL34 | DEOD_YERPY | Yersinia pseudotuberculosis serotype O:3 | 2 | 0.7138 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7130 |
| Cytochrome b-c1 complex subunit 1, mitochondrial | P31800 | QCR1_BOVIN | Bos taurus | 3 | 0.7124 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 2 | 0.7101 |
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 2 | 0.7099 |
| Tryptophan synthase alpha chain | P00929 | TRPA_SALTY | Salmonella typhimurium | 2 | 0.7093 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP9 | DEOD_ECO57 | Escherichia coli O157:H7 | 2 | 0.7085 |
| Neutrophil gelatinase-associated lipocalin | P80188 | NGAL_HUMAN | Homo sapiens | 2 | 0.7074 |
| Thermolysin | P00800 | THER_BACTH | Bacillus thermoproteolyticus | 2 | 0.7073 |
| Coagulation factor X | P00742 | FA10_HUMAN | Homo sapiens | 2 | 0.7071 |
| Cysteine desulfurase IscS 2 | O29689 | ISCS2_ARCFU | Archaeoglobus fulgidus | 2 | 0.7069 |
| Holliday junction branch migration complex subunit RuvB | Q9PMT7 | RUVB_CAMJE | Campylobacter jejuni subsp. jejuni serotype O:2 | 2 | 0.7054 |
| Biotin carboxylase | P43873 | ACCC_HAEIN | Haemophilus influenzae | 2 | 0.7049 |
| Protocatechuate 3,4-dioxygenase beta chain | P00437 | PCXB_PSEPU | Pseudomonas putida | 2 | 0.7042 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7032 |
| Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | Q8N5Z0 | AADAT_HUMAN | Homo sapiens | 2 | 0.7031 |
| L-lactate dehydrogenase A chain | P13491 | LDHA_RABIT | Oryctolagus cuniculus | 2 | 0.7021 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 2 | 0.7019 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7018 |
| NAD-capped RNA hydrolase NudC | P32664 | NUDC_ECOLI | Escherichia coli | 2 | 0.7014 |