(1S,7R,9S,10S,14R)-7-(furan-3-yl)-10-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-3,12-diene-5,15-dione
PubChem CID: 21588015
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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)CC2C1CCC13CCC(C)C1CCCC23 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O=COC[C@][C@H]5C=CC[C@]6O)[C@@]C=CC%10))C=O)O[C@H]C6)ccocc5)))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CCC13COC(O)C1CCCC23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,7R,9S,10S,14R)-7-(furan-3-yl)-10-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-3,12-diene-5,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O6 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1=CCC13COC(=O)C1C=CCC23 |
| Inchi Key | GIJQQHRWYJFIMX-DJLVLGKWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | salviacoccin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(=O)OC, CC=CC, CO, COC(C)=O, coc |
| Compound Name | (1S,7R,9S,10S,14R)-7-(furan-3-yl)-10-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-3,12-diene-5,15-dione |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O6/c1-18-9-15(12-5-8-24-10-12)26-17(22)13(18)4-7-19-11-25-16(21)14(19)3-2-6-20(18,19)23/h2-5,8,10,14-15,23H,6-7,9,11H2,1H3/t14-,15+,18-,19+,20-/m0/s1 |
| Smiles | C[C@]12C[C@@H](OC(=O)C1=CC[C@]34[C@@]2(CC=C[C@H]3C(=O)OC4)O)C5=COC=C5 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Coccinea (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Reference:ISBN:9788185042138