(1S,2R,5R,7S,8R,13R,14R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadec-10-ene-12,15-dione
PubChem CID: 44233421
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,5R,7S,8R,13R,14R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadec-10-ene-12,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIUALDIRBIQPLO-RLYNXWNJSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.054 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.862 |
| Compound Name | (1S,2R,5R,7S,8R,13R,14R,17R)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadec-10-ene-12,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.303135 |
| Inchi | InChI=1S/C20H26O3/c1-10-16-14(23-18(10)22)8-13-12(17(16)21)4-5-15-19(13,2)7-6-11-9-20(11,15)3/h4,10-11,13-16H,5-9H2,1-3H3/t10-,11-,13-,14-,15+,16-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@@H](C[C@@H]3C(=CC[C@H]4[C@]3(CC[C@H]5[C@@]4(C5)C)C)C2=O)OC1=O |
| Nring | 0.0 |
| 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 Heimia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lemna Trisulca (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Microlepia Speluncae (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rubus Koehneanus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Scutellaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Tripteris Vaillantii (Plant) Rel Props:Source_db:cmaup_ingredients