Filifolide A
PubChem CID: 90472998
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| Compound Synonyms | Filifolide A, 50585-61-0, (1R,5s)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one, (1R,5S)-2,2,4-trimethyl-6-oxabicyclo(3.2.1)oct-3-en-7-one, DTXSID901345698, DB-257451, Q63409043 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC1C2 |
| Np Classifier Class | Carane monoterpenoids |
| Deep Smiles | O=CO[C@H]C[C@@H]5CC)C)C=C6C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1OC2CCCC1C2 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,5S)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O2 |
| Scaffold Graph Node Bond Level | O=C1OC2C=CCC1C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHKNAYGQYUKKDQ-YUMQZZPRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -3.473 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.665 |
| Synonyms | filifolide a |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Filifolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.960464 |
| Inchi | InChI=1S/C10H14O2/c1-6-5-10(2,3)7-4-8(6)12-9(7)11/h5,7-8H,4H2,1-3H3/t7-,8-/m0/s1 |
| Smiles | CC1=CC([C@H]2C[C@@H]1OC2=O)(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1246 - 2. Outgoing r'ship
FOUND_INto/from Cardamine Impatiens (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Salvia Carduacea (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Veratrum Album (Plant) Rel Props:Source_db:npass_chem_all