Coronaric acid
PubChem CID: 6246154
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| Compound Synonyms | Coronaric acid, 9(10)-EpOME, 9,10-epoxy-12Z-octadecenoic acid, 9,10-Epoxyoctadecenoic acid, CHEBI:34494, 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid, LEUKOTOXIN A (9,10-EODE), 9,10-epoxyoctadec-12(Z)-enoic acid, 6814-52-4, 9(10)-Epoxy-12Z-octadecenoic acid, BSPBio_001340, BML2-D11, SCHEMBL2566928, CHEMBL1903868, BCBcMAP01_000147, 9(10)-EpOME-[d4], HMS1361C22, HMS1791C22, HMS1989C22, HMS3402C22, 9,10-EOA, 9,10-Epoxyoctadec-12(Z)-enoate, LMFA02000037, 9(10)-epoxyoctadec-12Z-enoic acid, IDI1_033810, 9,10-epoxy-cis-octadeca-12-enoic acid, NCGC00161323-01, NCGC00161323-02, NCGC00161323-03, (+/-)-9(10)-epoxy-12Z-octadecenoate, NS00116361, (+/-)-9(10)-epoxy-12Z-octadecenoic acid, Q25323821, 8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Epoxy fatty acids |
| Deep Smiles | CCCCC/C=CCCOC3CCCCCCCC=O)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P08684, P11712, P33261, P05181, Q9HB55, Q16678, P33260, P24903, Q8N118, P20813, P20815, Q16696, P24462, P13584, Q86W10, P05177, P11511, P10632, Q96SQ9, P51589, P20853, P11509, A0N0X8, Q6NWU0, P49798 |
| Iupac Name | 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O3 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBUKMFOXMZRGRB-YFHOEESVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.708 |
| Rotatable Bond Count | 14.0 |
| State | Solid |
| Logd | 3.33 |
| Synonyms | 9(10)-Epoxyoctadec-12Z-enoic acid, 9,10-EOA, 9,10-Epoxy-12Z-octadecenoic acid, 9,10-Epoxyoctadec-12(Z)-enoic acid, Coronaric acid, 9(10)-Epoxyoctadec-12Z-enoate, 9,10-Epoxy-12Z-octadecenoate, 9,10-Epoxyoctadec-12(Z)-enoate, Coronarate, 9,10-Epoxyoctadecenoate, (+/-)-9(10)-epoxy-12Z-octadecenoate, (+/-)-9(10)-epoxy-12Z-octadecenoic acid, 9(10)-EpOME, 9,10-Epoxyoctadecenoic acid, 9,10-epoxy-octadec-12-enoic-acid, 9,10-epoxyoctadecenoic acid, coronaric acid, coronaric acid =cis-9,10-epoxy-cis-octadec-12-enoic acid, coronaric-acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, CC(=O)O, CC1OC1C |
| Compound Name | Coronaric acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.263096199999999 |
| Inchi | InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7- |
| Smiles | CCCCC/C=C\CC1C(O1)CCCCCCCC(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Astragalus Cibarius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Falcatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Astragalus Flexuosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Elaeagnus Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Glebionis Coronaria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 7. Outgoing r'ship
FOUND_INto/from Sida Cordifolia (Plant) Rel Props:Reference:ISBN:9788183602525