Notoptol
PubChem CID: 5320228
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| Compound Synonyms | Notoptol, 88206-49-9, HY-N11904, AKOS040763474, FS-8316, 4-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one, DA-56277, CS-0889647, G89288 |
|---|---|
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WIEGIEBFVOUTDV-OVXNXNIRSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.96 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.2 |
| Compound Name | Notoptol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.5043924000000013 |
| Inchi | InChI=1S/C21H22O5/c1-14(5-4-10-21(2,3)23)8-11-25-20-15-6-7-19(22)26-18(15)13-17-16(20)9-12-24-17/h4,6-10,12-13,23H,5,11H2,1-3H3/b10-4+,14-8+ |
| Smiles | C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C/C=C/C(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients