3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran
PubChem CID: 5317426
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| Compound Synonyms | Furanoeremophilane, 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran, 6750-13-6, SCHEMBL12652901, CHEBI:191565, 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran, 3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | Cccocc5CCC)CC)CCCC6C%10 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Petasites japonicus (sweet coltsfoot). Furanoeremophilane is found in giant butterbur and green vegetables. |
| Scaffold Graph Node Level | C1CCC2CC3OCCC3CC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | c1cc2c(o1)CC1CCCCC1C2 |
| Inchi Key | LCYZOSVRKHROOX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane, Furoeremophilane, Furanoeremophilane, furanoeremophilane |
| Esol Class | Moderately soluble |
| Functional Groups | coc |
| Compound Name | 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran |
| Kingdom | Organic compounds |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-10-9-16-14-7-12-6-4-5-11(2)15(12,3)8-13(10)14/h9,11-12H,4-8H2,1-3H3 |
| Smiles | CC1CCCC2C1(CC3=C(C2)OC=C3C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19227831 - 2. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Senecio Nudicaulis (Plant) Rel Props:Reference:ISBN:9788172363093 - 4. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Reference:ISBN:9788171360536