Przewalskinic acid A
PubChem CID: 9975641
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| Compound Synonyms | Przewalskinic acid A, 136112-75-9, (2R,3R)-4-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid, HY-N5057, AKOS040760652, DA-66975, MS-25620, CS-0032214, E88762 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OC=O)/C=C/cccccc6[C@@H]C=O)O))[C@@H]O5)cccccc6)O))O)))))))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-4-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O8 |
| Scaffold Graph Node Bond Level | c1ccc(C2Cc3ccccc3O2)cc1 |
| Inchi Key | GJHXGOBGPWPCCK-DBLORFJXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 7-epiblechnic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, c/C=C/C(=O)O, cO, cOC |
| Compound Name | Przewalskinic acid A |
| Exact Mass | 358.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 358.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H14O8/c19-10-4-2-9(7-12(10)21)16-15(18(24)25)14-8(3-6-13(22)23)1-5-11(20)17(14)26-16/h1-7,15-16,19-21H,(H,22,23)(H,24,25)/b6-3+/t15-,16+/m1/s1 |
| Smiles | C1=CC(=C(C=C1[C@H]2[C@@H](C3=C(C=CC(=C3O2)O)/C=C/C(=O)O)C(=O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Blechnum Orientale (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Brainea Insignis (Plant) Rel Props:Reference:ISBN:9788185042145