Futronolide
PubChem CID: 12309998
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| Compound Synonyms | futronolide, CHEMBL511167 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C12 |
| Np Classifier Class | Drimane sesquiterpenoids |
| Deep Smiles | O=COCC=C5[C@@]C)CCCC[C@@H]6C[C@H]%10O))))C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1OCC2CCC3CCCCC3C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,5aS,9aS)-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | O=C1OCC2=C1C1CCCCC1CC2 |
| Inchi Key | XELPMDBBGYBGEI-ZETOZRRWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | furtonolide, futronolide |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)COC1=O, CO |
| Compound Name | Futronolide |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O3/c1-14(2)5-4-6-15(3)11(14)7-10(16)9-8-18-13(17)12(9)15/h10-11,16H,4-8H2,1-3H3/t10-,11+,15+/m1/s1 |
| Smiles | C[C@]12CCCC([C@@H]1C[C@H](C3=C2C(=O)OC3)O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Drimys Winteri (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279