Homovanillic Acid
PubChem CID: 1738
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| Compound Synonyms | Homovanillic acid, 306-08-1, 4-Hydroxy-3-methoxyphenylacetic acid, 2-(4-hydroxy-3-methoxyphenyl)acetic acid, Benzeneacetic acid, 4-hydroxy-3-methoxy-, Vanillacetic acid, Vanilacetic acid, 3-Methoxy-4-hydroxyphenylacetic acid, Homovanillate, 4-Hydroxy-3-methoxybenzeneacetic acid, (4-HYDROXY-3-METHOXYPHENYL)ACETIC ACID, HVA, MFCD00004350, Homovanilic acid, Acetic acid, (4-hydroxy-3-methoxyphenyl)-, Homovanillinic acid, UNII-X77S6GMS36, NSC 16682, X77S6GMS36, 3-Methoxy-4-hydroxyphenylacetate, CHEBI:545959, EINECS 206-176-7, NSC-16682, DTXSID5059791, HMDB00118, 4-hydroxy-3-methoxy-benzeneacetic acid, Homovaniuic acid, 2-(3-Methoxy-4-Oxidanyl-Phenyl)ethanoic Acid, 4-hydroxy-3-methoxyphenylacetic acid (homovanillic acid), Acid, Homovanillic, Homovanilate, Vanilacetate, 2-(4-hydroxy-3-methoxy-phenyl)acetic acid, homovanillic-acid, 4-HYDROXY-3-METHOXYPHENYLACETIC ACID (2,5,6-D3,ALPHA,ALPHA-D2), YTX, 3 Methoxy 4 Hydroxyphenylacetic Acid, 4 Hydroxy 3 Methoxyphenylacetic Acid, Acid, 3-Methoxy-4-Hydroxyphenylacetic, Acid, 4-Hydroxy-3-Methoxyphenylacetic, Homovanillic acid, HVA, Homovanillic acid, 98%, Lopac-H-1252, bmse000132, SCHEMBL8792, CHEMBL1562, Homovanillic acid (Standard), Lopac0_000632, Oprea1_505423, MLS001056771, HOMOVANILLIC ACID [MI], DTXCID4038219, HY-N0384R, QRMZSPFSDQBLIX-UHFFFAOYSA-, 4-Hydroxy-3-methoxybenzeneacetate, HMS2233B24, HMS3261P06, HMS3886C14, 4-hydroxy-3-methoxyphenyacetic acid, BCP33265, HY-N0384, NSC16682, STR09131, Homovanillic acidFluorimetric reagent, Tox21_500632, 4-hydroxy 3-methoxyphenylacetic acid, BBL100126, HB1902, s5642, STK372679, Homovanillic acid, analytical standard, 3-methoxy-4-hydroxy-phenylacetic acid, 4-hydroxy-3-methoxy-phenylacetic acid, 4-hydroxy-3-methoxyphenyl-acetic acid, AKOS005447065, CCG-204720, FH23860, Homovanillic acid, Fluorimetric reagent, LP00632, PS-3625, SDCCGSBI-0050613.P002, NCGC00015497-01, NCGC00015497-02, NCGC00015497-03, NCGC00015497-04, NCGC00015497-05, NCGC00015497-08, NCGC00093999-01, NCGC00093999-02, NCGC00093999-03, NCGC00261317-01, 1ST40053, 4-HYDROXY-3-METHOXY BENZENEACETIC, SMR000326729, SY017698, (4-Hydroxy-3-methoxy-phenyl)-acetic acid, (4-hydroxy-3-methyoxy-phenyl)-acetic acid, 4-HYDROXY-3-METHOXY-alpha-TOLUIC ACID, CS-0008924, EU-0100632, H0339, NS00015133, acetic acid, 2-(4-hydroxy-3-methoxyphenyl)-, C05582, EN300-179380, H 1252, 4-HYDROXY-3-METHOXY-.ALPHA.-TOLUIC ACID, Q903566, SR-01000075364, Acetic acid, (4-hydroxy-3-methoxyphenyl)- (8CI), SR-01000075364-1, 4-Hydroxy-3-methoxyphenylacetic acid, Homovanillic acid, 562F45C3-F314-46F6-8FC2-74D84EBB9CBC, Z1203162033, 206-176-7, 4-Hydroxy-3-(methoxy)benzeneacetic acid, 4-Hydroxy-3-(methoxy)phenylacetic acid, 3-(Methoxy)-4-hydroxyphenylacetic acid, 4-Hydroxy-3-methoxyphenylacetic acid, Vanillacetic acid, 2-(4-Hydroxy-3-methoxyphenyl)acetic acid, InChI=1/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COcccccc6O))))CC=O)O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Phenols |
| Description | Homovanillic acid is a major catecholamine metabolite. 3-Methoxy-4-hydroxyphenylacetic acid is found in beer, olive, and avocado. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 180.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21964, P30838, P47895, P48448, P43353, P0DMM9, P19838, P16473, Q9NUW8, P00352, P08482, P10253, Q99549, Q96KQ7, O15648, P83916, Q96QE3, O89049, P49798, P19224, O60656, Q9R1U7, O88909, P80244, P15289, n.a., P0DTD1 |
| Iupac Name | 2-(4-hydroxy-3-methoxyphenyl)acetic acid |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT163, NPT210, NPT50, NPT94, NPT60 |
| Xlogp | 0.4 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRMZSPFSDQBLIX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -0.361 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.262 |
| Synonyms | (4-Hydroxy-3-methoxyphenyl)acetate, (4-Hydroxy-3-methoxyphenyl)acetic acid, 3-Methoxy-4-hydroxy-phenylacetic acid, 3-Methoxy-4-hydroxyphenylacetate, 4-Hydroxy-3-methoxybenzeneacetate, 4-Hydroxy-3-methoxybenzeneacetic acid, 4-Hydroxy-3-methoxyphenylacetic acid, HMPA, Homovanilate, Homovanilic acid, Homovanillate, Homovanillic acid, Homovanillinic acid, HVA, Vanilacetate, Vanilacetic acid, Vanillacetic acid, 3-Methoxy-4-hydroxyphenylacetic acid, Vanillacetate, 4-Hydroxy 3-methoxyphenylacetic acid, 3 Methoxy 4 hydroxyphenylacetic acid, Acid, 3-methoxy-4-hydroxyphenylacetic, Acid, 4-hydroxy-3-methoxyphenylacetic, 4 Hydroxy 3 methoxyphenylacetic acid, Acid, homovanillic, 3'-Methoxy-4'-hydroxyphenylacetic acid, 3’-methoxy-4’-hydroxyphenylacetic acid, 4'-Hydroxy-3'-methoxy-phenylacetic acid, 2-(4-Hydroxy-3-methoxyphenyl)acetic acid, 4'-Hydroxy-3'-methoxyphenylacetic acid, homovanillic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, cO, cOC |
| Compound Name | Homovanillic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 182.17 |
| 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 | -1.3209234615384613 |
| Inchi | InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) |
| Smiles | COC1=C(C=CC(=C1)CC(=O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Isodon Wightii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1211963 - 7. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all