Glechomafuran
PubChem CID: 100215
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| Compound Synonyms | GLECHOMAFURAN, NSC380468, 38146-67-7, NSC 380468, Bisoxireno(4,5:8,9)cyclodeca(1,2-b)furan, 1a,2,6,6a,7a,8,9,9a-octahydro-1a,5,7a-trimethyl-, (1aR-(1aR*,6aR*,7aR*,9aR*))-, 5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadeca-1(12),14-diene, 5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.0^{3,5}.0^{8,10}]pentadeca-1(12),14-diene, Alexandrofuran, 5,10,15-trimethyl-4,9,13-trioxatetracyclo(10.3.0.03,5.08,10)pentadeca-1(12),14-diene, 5,10,15-trimethyl-4,9,13-trioxatetracyclo(10.3.0.0^(3,5).0^(8,10))pentadeca-1(12),14-diene, CHEMBL1999338, DTXSID50959079, CHEBI:231295, NSC-380468, NCGC00385934-01, NCI60_003596, 1a,5,7a-Trimethyl-1a,2,6,6a,7a,8,9,9a-octahydrobisoxireno[4,5:8,9]cyclodeca[1,2-b]furan |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC3CCC3CC3CC2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | Cccocc5CCOC3C)CCCCC%11)C)O3 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Smyrnium olusatrum (alexanders). Glechomafuran is found in green vegetables. |
| Scaffold Graph Node Level | C1CC2CC3OC3CCC3OC3CC2O1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadeca-1(12),14-diene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | c1cc2c(o1)CC1OC1CCC1OC1C2 |
| Inchi Key | FNQFNSGVMLMZNV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | Alexandrofuran, Glechomafuran, glechomafuran |
| Esol Class | Soluble |
| Functional Groups | CC1OC1(C)C, coc |
| Compound Name | Glechomafuran |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| 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/C15H20O3/c1-9-8-16-11-7-15(3)12(17-15)4-5-14(2)13(18-14)6-10(9)11/h8,12-13H,4-7H2,1-3H3 |
| Smiles | CC1=COC2=C1CC3C(O3)(CCC4C(C2)(O4)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 Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753 - 2. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753