5(S),9(S),10(S)-15,16-Epoxycleroda-3,8,13(16),14-tetraene-19,18:20,12(S)-diolactone (swassin)
PubChem CID: 91741938
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | WQEZWMOABWIAIU-XAMWDVODSA-N, 5(S),9(S),10(S)-15,16-Epoxycleroda-3,8,13(16),14-tetraene-19,18:20,12(S)-diolactone (swassin) |
|---|---|
| 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 | CC1CCC23CCC(C)C4(CC(C5CCCC5)CC4C)C2CCCC13 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O=COC[C@]C5=CCC[C@@H]6[C@]C=C)CC%10)))C[C@H]OC5=O)))ccocc5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC23COC(O)C2CCCC3C12CC(C1CCOC1)OC2O |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5'S,6aS,7S,10aS)-5'-(furan-3-yl)-8-methylidenespiro[1,5,6,6a,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O5 |
| Scaffold Graph Node Bond Level | C=C1CCC23COC(=O)C2=CCCC3C12CC(c1ccoc1)OC2=O |
| Inchi Key | WQEZWMOABWIAIU-XAMWDVODSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | plaunolide, swassin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C1CCOC1=O, COC(C)=O, coc |
| Compound Name | 5(S),9(S),10(S)-15,16-Epoxycleroda-3,8,13(16),14-tetraene-19,18:20,12(S)-diolactone (swassin) |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O5/c1-12-5-7-19-11-24-17(21)14(19)3-2-4-16(19)20(12)9-15(25-18(20)22)13-6-8-23-10-13/h3,6,8,10,15-16H,1-2,4-5,7,9,11H2/t15-,16-,19+,20+/m0/s1 |
| Smiles | C=C1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]14C[C@H](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 Croton Bonplandianus (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Croton Sublyratus (Plant) Rel Props:Reference:ISBN:9788185042114