(1S,2R,10S,14S,16R,18S)-16-(furan-3-yl)-18-methyl-8,13,15-trioxapentacyclo[10.5.1.01,14.02,10.06,10]octadeca-3,5-dien-7-one
PubChem CID: 12004584
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| Compound Synonyms | MLS000563458, CHEMBL1489381, HMS2203D17, SMR000232313 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CC4CC5CC(C6CCCC6)CC5(C4)C2CCCC13 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O=COC[C@]C5=CC=C[C@H]6[C@@][C@@H]CC%10)O[C@H]5O[C@H]C8)ccocc5))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Furofurans |
| Scaffold Graph Node Level | OC1OCC23CC4CC5(CC(C6CCOC6)OC5O4)C2CCCC13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,10S,14S,16R,18S)-16-(furan-3-yl)-18-methyl-8,13,15-trioxapentacyclo[10.5.1.01,14.02,10.06,10]octadeca-3,5-dien-7-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O5 |
| Scaffold Graph Node Bond Level | O=C1OCC23CC4CC5(CC(c6ccoc6)OC5O4)C2C=CC=C13 |
| Inchi Key | HIKUAKUTPBLJKQ-LPZNWVGASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | salvifaricin |
| Esol Class | Soluble |
| Functional Groups | CO[C@H](C)OC, O=C1OCC2CC=CC=C12, coc |
| Compound Name | (1S,2R,10S,14S,16R,18S)-16-(furan-3-yl)-18-methyl-8,13,15-trioxapentacyclo[10.5.1.01,14.02,10.06,10]octadeca-3,5-dien-7-one |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O5/c1-11-14-7-19-10-23-17(21)13(19)3-2-4-16(19)20(11)8-15(25-18(20)24-14)12-5-6-22-9-12/h2-6,9,11,14-16,18H,7-8,10H2,1H3/t11-,14?,15-,16-,18+,19-,20-/m1/s1 |
| Smiles | C[C@@H]1C2C[C@@]34COC(=O)C3=CC=C[C@H]4[C@@]15C[C@@H](O[C@@H]5O2)C6=COC=C6 |
| 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 Leucantha (Plant) Rel Props:Reference:ISBN:9788185042145