3-Dehydroshikimic acid
PubChem CID: 439774
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| Compound Synonyms | 2922-42-1, (-)-3-dehydroshikimic acid, 3-dehydroshikimic acid, 3-dehydroshikimate, (-)-3-Dehydro Shikimic Acid, 1-Cyclohexene-1-carboxylic acid, 4,5-dihydroxy-3-oxo-, (4S,5R)-, 5-dehydroshikimic acid, (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid, (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid, CHEBI:30918, (-)-3-Dehydroshikimate, Shikimic acid, 3-dehydro-, (-)-3-DehydroShikimicAcid, SCHEMBL218786, DTXSID701030506, HY-N9934, (4S,5R)-(-)-4,5-Dihydroxy-3-oxo-1-cyclohexene-1-carboxylic acid, AKOS006274703, DB04347, FD20947, DHS, 5-Dehydroshikimic Acid, 1-Cyclohexene-1-carboxylic Acid, 4,5-Dihydroxy-3-oxo trans, AS-71662, PD059313, 1ST169868, 3-Dehydroshikimic acid, >=95.0% (HPLC), CS-0214089, NS00073196, C02637, F83067, Q3604487, (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-enecarboxylic acid, 40DDB415-3428-4893-AB6D-C7D96CF2381B, (4S,5R)-4,5-dihydroxy-3-keto-cyclohexene-1-carboxylic acid, (4S,5R)-4,5-bis(oxidanyl)-3-oxidanylidene-cyclohexene-1-carboxylic acid, 634-499-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives |
| Deep Smiles | O[C@@H]CC=CC=O)[C@H]6O))))C=O)O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8O5 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLWWJZMPHJJOPH-PHDIDXHHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4285714285714285 |
| Logs | -0.398 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.343 |
| Synonyms | 5-dehydroshikimic-acid |
| Esol Class | Highly soluble |
| Functional Groups | CC(=CC(C)=O)C(=O)O, CO |
| Compound Name | 3-Dehydroshikimic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 172.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 172.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 0.03445680000000001 |
| Inchi | InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1 |
| Smiles | C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Anogeissus Latifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all