(1S,7R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,8]heptadeca-2,4(8),9,13-tetraene-5,15-dione
PubChem CID: 102251629
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CC3CCCC4C(C)CCC34CCC12 |
| Deep Smiles | O[C@H]CC=CC)C=CC=C[C@@]7C=C%11)C=O)OC5)))))))C=O)O[C@H]5ccocc5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)C2CC3CCCC4C(O)OCC34CCC12 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,7R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,8]heptadeca-2,4(8),9,13-tetraene-5,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H16O6 |
| Scaffold Graph Node Bond Level | O=C1OCC23C=CC4=C(C=C2CCC=C13)C(c1ccoc1)OC4=O |
| Inchi Key | OHRYPZSDRFBQMN-JTBRQZTESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | salviandulin e |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C2=C(C=CC1)C(=O)OC2, CC=C1CCOC1=O, CO, coc |
| Compound Name | (1S,7R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,8]heptadeca-2,4(8),9,13-tetraene-5,15-dione |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H16O6/c1-10-14-6-12(21)7-15-19(23)25-9-20(14,15)4-2-13-16(10)17(26-18(13)22)11-3-5-24-8-11/h2-5,7-8,12,17,21H,6,9H2,1H3/t12-,17-,20-/m0/s1 |
| Smiles | CC1=C2C[C@@H](C=C3[C@]2(COC3=O)C=CC4=C1[C@@H](OC4=O)C5=COC=C5)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Leucantha (Plant) Rel Props:Reference:ISBN:9788185042145