Fuegin
PubChem CID: 15407259
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| Compound Synonyms | Fuegin, 6750-10-3, (+)-Fuegin, (1R,4S,5aS,9aS)-1,4-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one, (1R,4S,5AS,9aS)-1,4-dihydroxy-6,6,9a-trimethyl-4,5,5a,6,7,8,9,9a-octahydronaphtho[1,2-c]furan-3(1H)-one, SCHEMBL7749358, AKOS040761752, FS-10056, CS-0024438, (1R,4S,5AS,9AS)-1,4-DIHYDROXY-6,6,9A-TRIMETHYL-1H,4H,5H,5AH,7H,8H,9H-NAPHTHO[1,2-C]FURAN-3-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CCC1CCCCC12 |
| Np Classifier Class | Drimane sesquiterpenoids |
| Deep Smiles | O[C@H]C[C@H]CC)C)CCC[C@@]6C=C%10C=O)O[C@H]5O))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1OCC2C3CCCCC3CCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4S,5aS,9aS)-1,4-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O4 |
| Scaffold Graph Node Bond Level | O=C1OCC2=C1CCC1CCCCC21 |
| Inchi Key | FFDNVMGPKVVVOG-JCTPYMPQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | fuegin, fuegine |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)[C@H](O)OC1=O, CO |
| Compound Name | Fuegin |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| 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/C15H22O4/c1-14(2)5-4-6-15(3)9(14)7-8(16)10-11(15)13(18)19-12(10)17/h8-9,13,16,18H,4-7H2,1-3H3/t8-,9-,13+,15-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1C[C@@H](C3=C2[C@@H](OC3=O)O)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 - 2. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Reference:ISBN:9788185042138