Jolkinolide E
PubChem CID: 5318716
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| Compound Synonyms | Jolkinolide E, 54494-34-7, (4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one, HY-N7464, AKOS040761930, FS-8044, DA-64662, CS-0129772 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXEVPUOHSXARBR-VIPLHTEESA-N |
| Fcsp3 | 0.75 |
| Logs | -6.084 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.166 |
| Compound Name | Jolkinolide E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7141404 |
| Inchi | InChI=1S/C20H28O2/c1-12-14-10-13-6-7-17-19(2,3)8-5-9-20(17,4)15(13)11-16(14)22-18(12)21/h10,15-17H,5-9,11H2,1-4H3/t15-,16-,17-,20+/m1/s1 |
| Smiles | CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CCCC4(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Interpositus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dryopteris Sacrosancta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eleusine Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Nematocypha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Heimia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lemna Trisulca (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Microlepia Speluncae (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Narcissus Asturiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Rubus Koehneanus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Scutellaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Tripteris Vaillantii (Plant) Rel Props:Source_db:cmaup_ingredients