Salviarin
PubChem CID: 329251
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| Compound Synonyms | SALVIARIN, 67927-55-3, NSC-310634, DTXSID10987313, NSC310634, 15,13(16),14-trieno-12,17.19,18-dilactone, 1H,4':4a,5]naphtho[2,1-c]pyran-1,8(4bH)-dione, 3-(3-furanyl)-3,4,4a,5,7a,11,12,12a-octahydro-4a-methyl-, (3.alpha.,4a.alpha.,4b.beta.,7a.beta.,10aS*,12a.alpha.)-(-)-, 3-(Furan-3-yl)-4a-methyl-3,4,4a,5,7a,11,12,12a-octahydro-1H,10H-furo[3',4':4a,5]naphtho[2,1-c]pyran-1,8(4bH)-dione, 7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-12-ene-5,15-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2C1CCC13CCC(C)C1CCCC23 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O=COCCCC6CCCC6CC=CC6C=O)OC9))))))))))))C)))ccocc5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CCC13COC(O)C1CCCC23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-12-ene-5,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O5 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CCC13COC(=O)C1C=CCC23 |
| Inchi Key | OVZMEMYVSDTLOA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | salviarin |
| Esol Class | Soluble |
| Functional Groups | CC=CC, COC(C)=O, coc |
| Compound Name | Salviarin |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h2-3,6,8,10,13-16H,4-5,7,9,11H2,1H3 |
| Smiles | CC12CC(OC(=O)C1CCC34C2CC=CC3C(=O)OC4)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 Splendens (Plant) Rel Props:Reference:ISBN:9788185042084