Petasalbin
PubChem CID: 495921
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Petasalbin, 6-Hydroxyfuranoeremophilane, 4176-11-8, (4S)-3,4abeta,5beta-Trimethyl-4,4a,5,6,7,8,8abeta,9-octahydronaphtho[2,3-b]furan-4beta-ol, Ligularol, NSC672986, 3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-ol, 3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho(2,3-b)furan-4-ol, CHEBI:191450, 3,4a,5-Trimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-ol, 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-4-ol, 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzofuran-4-ol |
|---|---|
| Topological Polar Surface Area | 33.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of coltsfoot and Petasites japonicus (sweet coltsfoot). Petasalbin is found in tea, giant butterbur, and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;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-4-ol |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANKFPIBCTISOBX-UHFFFAOYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.907 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.486 |
| Synonyms | 6-Hydroxyfuranoeremophilane, Ligularol, Methyl 2-oxoheptanoate, Petasalbin |
| Compound Name | Petasalbin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.8226488588235297 |
| Inchi | InChI=1S/C15H22O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11,14,16H,4-7H2,1-3H3 |
| Smiles | CC1CCCC2C1(C(C3=C(C2)OC=C3C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Thevetia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all