10-Epi-Olguine
PubChem CID: 6442294
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| Compound Synonyms | 10-epi-Olguine, 137893-86-8, [(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate, 10-Epiolguine, ((2R,3S)-2-((2S,3S)-3-((E,3R,4S)-3,4-diacetyloxypent-1-enyl)oxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl) acetate, CHEMBL463301, SCHEMBL17616679, 2H-Pyran-2-one, 5-(acetyloxy)-6-(3-(3,4-bis(acetyloxy)-1-pentenyl)oxiranyl)-5,6-dihydro-, (5S-(5alpha,6alpha(2R*,3R*(1E,3S*,4R*))))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C2CC2)C1 |
| Deep Smiles | CC=O)O[C@H][C@H]OC=O)C)))/C=C/[C@@H]O[C@@H]3[C@@H]OC=O)C=C[C@@H]6OC=O)C)))))))))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCCC(C2CO2)O1 |
| Classyfire Subclass | Tetracarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3S)-2-[(2S,3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H22O9 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(C2CO2)O1 |
| Inchi Key | WSMOXQBLJXEQNX-GMHYHFCSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 10-epi-olguine ( 5,6-dihydro-α-pyrone) |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/[C@@H]1O[C@@H]1C, CC(=O)OC, O=C1C=CCCO1 |
| Compound Name | 10-Epi-Olguine |
| Exact Mass | 382.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 382.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H22O9/c1-9(23-10(2)19)13(24-11(3)20)5-6-15-17(26-15)18-14(25-12(4)21)7-8-16(22)27-18/h5-9,13-15,17-18H,1-4H3/b6-5+/t9-,13+,14-,15-,17-,18+/m0/s1 |
| Smiles | C[C@@H]([C@@H](/C=C/[C@H]1[C@H](O1)[C@H]2[C@H](C=CC(=O)O2)OC(=O)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Capitata (Plant) Rel Props:Reference:ISBN:9788172362300