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2,4,5-trimethoxy benzaldehyde
- Family: Plantae - Apiaceae
- Kingdom: Plantae
- Class: Monoaromatic
| Canonical Smiles | COc1cc(C=O)c(cc1OC)OC |
|---|---|
| InChI | InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3 |
| InChIKey | IAJBQAYHSQIQRE-UHFFFAOYSA-N |
| Formula | C10H12O4 |
| HBA | 4 |
| HBD | 0 |
| MW | 196.2 |
| Rotatable Bonds | 4 |
| TPSA | 44.76 |
| LogP | 1.52 |
| Number Rings | 1 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.3 |
| Exact Mass | 196.07 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Daucus carota var. boissieri | Apiaceae | Plantae | 79196 |
Showing of synonyms
2,4,5-trimethoxy benzaldehyde
2,4,5-TRIMETHOXYBENZALDEHYDE
4460-86-0
Asaraldehyde
Asaronaldehyde
Asarylaldehyde
Benzaldehyde, 2,4,5-trimethoxy-
NSC 89299
NCI-C61632
CCRIS 1296
2,4,5-trimethoxy-benzaldehyde
HSDB 4502
UNII-NDU8J2Q00D
EINECS 224-713-3
2,4,5-trimethoxylbenzaldehyde
BRN 1951403
DTXSID1022217
AI3-36671
NSC-89299
DTXCID702217
4-08-00-02715 (Beilstein Handbook Reference)
TRIMETHOXYBENZALDEHYDE, 2,4,5-
2,4,5-TRIMETHOXYBENZALDEHYDE [HSDB]
3,4,6Trimethoxybenzaldehyde
Benzaldehyde, 2,4,5trimethoxy
2,4,5-TRIHYDROXYBENZALDEHYDE, 2,4,5-TRIMETHYL ETHER
Iajbqayhsqiqre-uhfffaoysa-n
Inchi=1/c10h12o4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6h,1-3h
Azarylaldehyde
Gazarin
3,4,6-Trimethoxybenzaldehyde
14374-62-0
MFCD00003312
NDU8J2Q00D
NCGC00091253-05
SMR000112148
Acrolein(Propenal)
Spectrum_000818
Asaraldehyde (Standard)
Spectrum2_000386
Spectrum3_000170
Spectrum4_001759
Spectrum5_000618
2,5-Trimethoxybenzaldehyde
3,6-Trimethoxybenzaldehyde
Asaraldehyde (Asaronaldehyde)
BSPBio_001639
KBioGR_002238
KBioSS_001298
SPECTRUM200208
MLS002473312
MLS002695891
MLS006011864
2,4,5-Trimethoxybenzaldheyde
SCHEMBL333451
SPBio_000571
2,4,5-Trimethoxy-benzaldehyd
3,4, 6-Trimethoxybenzaldehyde
CHEMBL1164301
2,4,5-tri-methoxy benzaldehyde
KBio2_001298
KBio2_003866
KBio2_006434
KBio3_001139
CHEBI:113543
Asarylaldehyde, analytical standard
BCPP000436
HMS1922P08
HMS2268O16
HMS3656M12
HMS3884N06
BCP02914
NSC89299
Tox21_400070
BBL011033
CCG-38657
CK2093
S2531
STK802187
2,4,5-Trimethoxybenzaldehyde, 98%
AKOS000119399
AC-4247
BCP9000230
CS-6035
FT71343
HY-100580R
PS-6109
SDCCGMLS-0066425.P001
NCGC00091253-01
NCGC00091253-02
NCGC00091253-03
NCGC00091253-04
NCGC00091253-06
NCGC00091253-07
SY015794
2,4,5-Trimethoxybenzaldehyde, 9CI, 8CI
BCP0726000304
CAS-4460-86-0
DB-051236
HY-100580
NS00015122
SW219241-1
T1172
EN300-20248
AP-065/41884113
SR-05000002433
SR-05000002433-1
BRD-K88219015-001-02-5
BRD-K88219015-001-05-8
BRD-K88219015-001-10-8
Q27194435
F2190-0582
Z104477478
2,4,5-Trimethoxybenzaldehyde, Vetec(TM) reagent grade, 98%
- El-Sayed NH, El-kubesy TM, et al. (1994). Flavone glucosides and other constituents of the Egyptian variety of Daucus carota var. boissieri grown in Egypt. Biochemical Systematics and Ecology,1994,22(7),762. [View]
Pubchem:
20525
Cas:
4460-86-0
Gnps:
CCMSLIB00005766660
Zinc:
ZINC000000336939
Chebi:
113543
Nmrshiftdb2:
20041125
Chembl:
CHEMBL1164301
Comptox:
DTXSID1022217
Selleck:
Asaraldehyde-Asaronaldehyde
CPRiL:
39471
SMILES: c1ccccc1
Level: 0
Mol. Weight: 196.2 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.23
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.730
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.86
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.390
- Plasma Protein Binding
- 8.44
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- 4.620
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.610
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.410
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.390
- 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
- 3.050
- Rat (Acute)
- 2.080
- Rat (Chronic Oral)
- 1.710
- Fathead Minnow
- 4.090
- 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
- 289.880
- Hydration Free Energy
- -7.420
- Log(D) at pH=7.4
- 1.790
- Log(P)
- 1.49
- Log S
- -1.81
- Log(Vapor Pressure)
- -3.17
- Melting Point
- 91.95
- pKa Acid
- 8.32
- pKa Basic
- 0.53
| 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 | 0.9933 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.9933 |
| Toxoflavin degrading enzyme | E3SET7 | E3SET7_PAEPO | Paenibacillus polymyxa | 3 | 0.9820 |
| Toxoflavin degrading enzyme | E3SET7 | E3SET7_PAEPO | Paenibacillus polymyxa | 3 | 0.9820 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 3 | 0.9750 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 3 | 0.9750 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.8850 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.8850 |
| Thymidylate synthase | P0A884 | TYSY_ECOLI | Escherichia coli | 2 | 0.8228 |
| Thymidylate synthase | P0A884 | TYSY_ECOLI | Escherichia coli | 2 | 0.8228 |
| orotidine-5'-phosphate decarboxylase | Q8T6J6 | Q8T6J6_PLAFA | Plasmodium falciparum | 4 | 0.8069 |
| orotidine-5'-phosphate decarboxylase | Q8T6J6 | Q8T6J6_PLAFA | Plasmodium falciparum | 4 | 0.8069 |
| Dihydropteroate synthase | Q81VW8 | Q81VW8_BACAN | Bacillus anthracis | 3 | 0.8014 |
| Dihydropteroate synthase | Q81VW8 | Q81VW8_BACAN | Bacillus anthracis | 3 | 0.8014 |
| 3-phosphoinositide-dependent protein kinase 1 | O15530 | PDPK1_HUMAN | Homo sapiens | 3 | 0.7964 |
| 3-phosphoinositide-dependent protein kinase 1 | O15530 | PDPK1_HUMAN | Homo sapiens | 3 | 0.7964 |
| Serine/threonine-protein kinase Chk1 | O14757 | CHK1_HUMAN | Homo sapiens | 3 | 0.7831 |
| Serine/threonine-protein kinase Chk1 | O14757 | CHK1_HUMAN | Homo sapiens | 3 | 0.7831 |
| Glutamate receptor 3 | P19492 | GRIA3_RAT | Rattus norvegicus | 3 | 0.7778 |
| Glutamate receptor 3 | P19492 | GRIA3_RAT | Rattus norvegicus | 3 | 0.7778 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 3 | 0.7700 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 3 | 0.7700 |
| WxcM-like protein | Q12KT8 | Q12KT8_SHEDO | Shewanella denitrificans | 3 | 0.7654 |
| WxcM-like protein | Q12KT8 | Q12KT8_SHEDO | Shewanella denitrificans | 3 | 0.7654 |
| Uridine phosphorylase | Q9KT71 | Q9KT71_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7629 |
| Uridine phosphorylase | Q9KT71 | Q9KT71_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7629 |
| Cytochrome b-c1 complex subunit 1, mitochondrial | P31800 | QCR1_BOVIN | Bos taurus | 3 | 0.7536 |
| Cytochrome b-c1 complex subunit 1, mitochondrial | P31800 | QCR1_BOVIN | Bos taurus | 3 | 0.7536 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7515 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7515 |
| RNA-dependent RNA polymerase | Q6A562 | Q6A562_9VIRU | Thosea asigna virus | 2 | 0.7513 |
| RNA-dependent RNA polymerase | Q6A562 | Q6A562_9VIRU | Thosea asigna virus | 2 | 0.7513 |
| Uncharacterized protein | Q3F0V8 | Q3F0V8_BACTI | Bacillus thuringiensis serovar israelensis ATCC 35646 | 3 | 0.7460 |
| Uncharacterized protein | Q3F0V8 | Q3F0V8_BACTI | Bacillus thuringiensis serovar israelensis ATCC 35646 | 3 | 0.7460 |
| Uridine phosphorylase 2 | O95045 | UPP2_HUMAN | Homo sapiens | 3 | 0.7437 |
| Uridine phosphorylase 2 | O95045 | UPP2_HUMAN | Homo sapiens | 3 | 0.7437 |
| Thymidylate kinase | Q9KQI2 | KTHY_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7430 |
| Thymidylate kinase | Q9KQI2 | KTHY_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7430 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | P48736 | PK3CG_HUMAN | Homo sapiens | 3 | 0.7422 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | P48736 | PK3CG_HUMAN | Homo sapiens | 3 | 0.7422 |
| Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | Q8N5Z0 | AADAT_HUMAN | Homo sapiens | 2 | 0.7419 |
| Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | Q8N5Z0 | AADAT_HUMAN | Homo sapiens | 2 | 0.7419 |
| Aromatic-amino-acid aminotransferase | P95468 | TYRB_PARDE | Paracoccus denitrificans | 2 | 0.7360 |
| Aromatic-amino-acid aminotransferase | P95468 | TYRB_PARDE | Paracoccus denitrificans | 2 | 0.7360 |
| Mitochondrial poly(A) polymerase | F1NBW0 | F1NBW0_CHICK | Gallus gallus | 2 | 0.7344 |
| Mitochondrial poly(A) polymerase | F1NBW0 | F1NBW0_CHICK | Gallus gallus | 2 | 0.7344 |
| Uridine phosphorylase | Q9KT71 | Q9KT71_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7335 |
| Uridine phosphorylase | Q9KT71 | Q9KT71_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7335 |
| Nucleoside phosphorylase, putative | Q57VZ2 | Q57VZ2_TRYB2 | Trypanosoma brucei brucei | 3 | 0.7321 |
| Nucleoside phosphorylase, putative | Q57VZ2 | Q57VZ2_TRYB2 | Trypanosoma brucei brucei | 3 | 0.7321 |
| L-methionine gamma-lyase | P13254 | MEGL_PSEPU | Pseudomonas putida | 3 | 0.7263 |
| L-methionine gamma-lyase | P13254 | MEGL_PSEPU | Pseudomonas putida | 3 | 0.7263 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 2 | 0.7258 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 2 | 0.7258 |
| APH(2'')-Id | O68183 | O68183_ENTCA | Enterococcus casseliflavus | 3 | 0.7255 |
| APH(2'')-Id | O68183 | O68183_ENTCA | Enterococcus casseliflavus | 3 | 0.7255 |
| O-GlcNAcase NagJ | Q0TR53 | OGA_CLOP1 | Clostridium perfringens | 3 | 0.7213 |
| O-GlcNAcase NagJ | Q0TR53 | OGA_CLOP1 | Clostridium perfringens | 3 | 0.7213 |
| Casein kinase II subunit alpha | P68400 | CSK21_HUMAN | Homo sapiens | 2 | 0.7210 |
| Casein kinase II subunit alpha | P68400 | CSK21_HUMAN | Homo sapiens | 2 | 0.7210 |
| DNA topoisomerase 1 | P06612 | TOP1_ECOLI | Escherichia coli | 3 | 0.7202 |
| DNA topoisomerase 1 | P06612 | TOP1_ECOLI | Escherichia coli | 3 | 0.7202 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.7172 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.7172 |
| 3-hydroxybenzoate 4-monooxygenase | Q6SSJ6 | MOBA_COMTE | Comamonas testosteroni | 2 | 0.7146 |
| 3-hydroxybenzoate 4-monooxygenase | Q6SSJ6 | MOBA_COMTE | Comamonas testosteroni | 2 | 0.7146 |
| Gentisate 1,2-dioxygenase | Q67FT0 | Q67FT0_PSESE | Pseudaminobacter salicylatoxidans | 2 | 0.7120 |
| Gentisate 1,2-dioxygenase | Q67FT0 | Q67FT0_PSESE | Pseudaminobacter salicylatoxidans | 2 | 0.7120 |
| Beta-galactoside-specific lectin 4 | Q6ITZ3 | ML4_VISAL | Viscum album | 2 | 0.7117 |
| Beta-galactoside-specific lectin 4 | Q6ITZ3 | ML4_VISAL | Viscum album | 2 | 0.7117 |
| Uridine phosphorylase | P0A1F6 | UDP_SALTY | Salmonella typhimurium | 3 | 0.7114 |
| Uridine phosphorylase | P0A1F6 | UDP_SALTY | Salmonella typhimurium | 3 | 0.7114 |
| Focal adhesion kinase 1 | Q05397 | FAK1_HUMAN | Homo sapiens | 2 | 0.7045 |
| Focal adhesion kinase 1 | Q05397 | FAK1_HUMAN | Homo sapiens | 2 | 0.7045 |
| NAD-capped RNA hydrolase NudC | P32664 | NUDC_ECOLI | Escherichia coli | 2 | 0.7043 |
| NAD-capped RNA hydrolase NudC | P32664 | NUDC_ECOLI | Escherichia coli | 2 | 0.7043 |
| Anthranilate phosphoribosyltransferase | P9WFX5 | TRPD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7042 |
| Anthranilate phosphoribosyltransferase | P9WFX5 | TRPD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7042 |
| Single-strand selective monofunctional uracil DNA glycosylase | Q9YGN6 | SMUG1_XENLA | Xenopus laevis | 3 | 0.7032 |
| Single-strand selective monofunctional uracil DNA glycosylase | Q9YGN6 | SMUG1_XENLA | Xenopus laevis | 3 | 0.7032 |
| Uracil-DNA glycosylase | P9WFQ9 | UNG_MYCTU | Mycobacterium tuberculosis | 3 | 0.7009 |
| Uracil-DNA glycosylase | P9WFQ9 | UNG_MYCTU | Mycobacterium tuberculosis | 3 | 0.7009 |