Plaunol A
PubChem CID: 433179
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| Compound Synonyms | PLAUNOL A, 69748-99-8, DTXSID50330869, NSC324631, NSC-324631 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC(C)C34CC(C5CCCC5)CC3CCC23C1CCCC43 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O=COCCC5=CCCC6CC=C)C%10))COC%10O)))OCC5)ccocc5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Furopyrans |
| Scaffold Graph Node Level | CC1CC2OC(O)C3CCCC4C15CC(C1CCOC1)OC5OCC234 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(furan-3-yl)-13-hydroxy-2-methylidene-5,14,16-trioxapentacyclo[9.7.0.01,15.04,12.07,12]octadec-7-en-6-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O6 |
| Scaffold Graph Node Bond Level | C=C1CC2OC(=O)C3=CCCC4C32COC2OC(c3ccoc3)CC124 |
| Inchi Key | UESBLSHYDVKRSY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | plaunol a |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C1CCOC1=O, COC(C)OC(C)O, coc |
| Compound Name | Plaunol A |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O6/c1-10-7-15-20-12(16(21)25-15)3-2-4-14(20)19(10)8-13(11-5-6-23-9-11)24-18(19)26-17(20)22/h3,5-6,9,13-15,17-18,22H,1-2,4,7-8H2 |
| Smiles | C=C1CC2C34C(C15CC(OC5OC3O)C6=COC=C6)CCC=C4C(=O)O2 |
| 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 Sublyratus (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114