2,4,5-Trimethoxybenzaldehyde
PubChem CID: 20525
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| Compound Synonyms | 2,4,5-TRIMETHOXYBENZALDEHYDE, 4460-86-0, Asaraldehyde, Asaronaldehyde, Asarylaldehyde, Azarylaldehyde, Benzaldehyde, 2,4,5-trimethoxy-, Gazarin, 3,4,6-Trimethoxybenzaldehyde, 14374-62-0, NSC 89299, NCI-C61632, MFCD00003312, 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, NDU8J2Q00D, DTXCID702217, 2,4,5-Trimethoxy benzaldehyde, 4-08-00-02715 (Beilstein Handbook Reference), NCGC00091253-05, TRIMETHOXYBENZALDEHYDE, 2,4,5-, 2,4,5-TRIMETHOXYBENZALDEHYDE [HSDB], SMR000112148, Acrolein(Propenal), Spectrum_000818, Asaraldehyde (Standard), Spectrum2_000386, Spectrum3_000170, Spectrum4_001759, Spectrum5_000618, 2,5-Trimethoxybenzaldehyde, 3,6-Trimethoxybenzaldehyde, 3,4,6Trimethoxybenzaldehyde, 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, Benzaldehyde, 2,4,5trimethoxy, 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-TRIHYDROXYBENZALDEHYDE, 2,4,5-TRIMETHYL ETHER, 2,4,5-Trimethoxybenzaldehyde, Vetec(TM) reagent grade, 98% |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccC=O))ccc6OC))))OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Constituent of bitter principle of carrot seeds (Daucus carota) and sweetflag (Acorus calamus). 2,4,5-Trimethoxybenzaldehyde is found in many foods, some of which are root vegetables, wild carrot, herbs and spices, and carrot. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, Q9NUW8, P16473, P00352, Q96QE3, P10828, Q9UNA4, Q03181, P63092, Q9Y6L6, Q9NPD5, n.a., P0DTD1, P10275, P04792, P19838, P05412 |
| Iupac Name | 2,4,5-trimethoxybenzaldehyde |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT48, NPT50, NPT210, NPT94 |
| Xlogp | 1.3 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IAJBQAYHSQIQRE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.243 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 1.578 |
| Synonyms | 2,4,5-Trimethoxy benzaldehyde, 2,4,5-Trimethoxy-benzaldehyd, 2,4,5-Trimethoxy-benzaldehyde, 2,4,5-Trimethoxybenzaldehyde, 9CI, 8CI, 2,4,5-Trimethoxybenzaldheyde, 3,4, 6-Trimethoxybenzaldehyde, 3,4,6-Trimethoxybenzaldehyde, Asaraldehyde, Asaronaldehyde, Asarylaldehyde, Azarylaldehyde, Benzaldehyde, 2,4,5-trimethoxy-, Gazarin, TMBZ, 2,4,5-Trimethoxybenzaldehyde, 9ci, 8ci, 2,4,5-tri-me ether-2,4,5-trihydroxybenzaldehyde, 2,4,5-trimethoxy benzaldehyde, 2,4,5-trimethoxybenzaldehyde, 2,4,5-trimethoxγ-benzaldehyde, asaraldehyde, asaronaldehyde, asarylaldehyde |
| Substituent Name | Hydroxyquinol derivative, Methoxybenzene, Phenol ether, Benzoyl, Benzaldehyde, Anisole, Aryl-aldehyde, Alkyl aryl ether, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC=O, cOC |
| Compound Name | 2,4,5-Trimethoxybenzaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.2939952571428566 |
| Inchi | InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3 |
| Smiles | COC1=CC(=C(C=C1C=O)OC)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoyl derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Asarum Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Atalantia Ceylanica (Plant) Rel Props:Reference:ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Caesulia Axillaris (Plant) Rel Props:Reference:ISBN:9788185042084 - 8. Outgoing r'ship
FOUND_INto/from Castilleja Sulphurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dioscorea Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Forsythia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Gymnosporia Trigyna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Huperzia Miyoshiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Pseudobrickellia Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Rhododendron Latoucheae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Zingiber Montanum (Plant) Rel Props:Reference:ISBN:9788172362140