(5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
PubChem CID: 10376566
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| Compound Synonyms | Curzerenone, CHEMBL492209, AKOS037515409, FS-7461 |
|---|---|
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C15H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZVMJXSJCBLRAPD-UKRRQHHQSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 230.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 230.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8987504588235287 |
| Inchi | InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m1/s1 |
| Smiles | CC1=COC2=C1C(=O)[C@H]([C@](C2)(C)C=C)C(=C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dictamnus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lophophora Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ophiopogon Intermedius (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Porophyllum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Traversia Baccharoides (Plant) Rel Props:Source_db:cmaup_ingredients