Splendidin
PubChem CID: 433422
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| Compound Synonyms | NSC329501, 71135-81-4, SPLENDIDIN, DTXSID00330899, NSC-329501 |
|---|---|
| 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 | CC1CC(C2CCCC2)CC2C1CCC13CCC(C)C1CCCC23 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | CC=O)OCCOC=O)CC6C)CCC=CCC6CC%10))COC5=O))))))))OC=O)C)))))))))ccocc5 |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CCC13COC(O)C1CCCC23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 912.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [8-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-12-en-11-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O9 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CCC13COC(=O)C1C=CCC23 |
| Inchi Key | ODSSLHDHIUPAGJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | splendidin |
| Esol Class | Soluble |
| Functional Groups | CC=CC, COC(C)=O, coc |
| Compound Name | Splendidin |
| Exact Mass | 458.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 458.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H26O9/c1-12(25)31-17-5-4-16-21(27)30-11-24(16)8-6-15-22(28)33-18(14-7-9-29-10-14)20(32-13(2)26)23(15,3)19(17)24/h4-5,7,9-10,15-20H,6,8,11H2,1-3H3 |
| Smiles | CC(=O)OC1C=CC2C(=O)OCC23C1C4(C(CC3)C(=O)OC(C4OC(=O)C)C5=COC=C5)C |
| 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 Splendens (Plant) Rel Props:Reference:ISBN:9788185042084