(1S,2R,5R,7S,8R,11S,17R)-11-hydroxy-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadec-13-ene-12,15-dione
PubChem CID: 44233196
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,5R,7S,8R,11S,17R)-11-hydroxy-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadec-13-ene-12,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCQMGTFAKICNOS-HDVUXBQQSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.218 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.445 |
| Compound Name | (1S,2R,5R,7S,8R,11S,17R)-11-hydroxy-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadec-13-ene-12,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8983288000000007 |
| Inchi | InChI=1S/C20H26O4/c1-10-15-12(24-17(10)22)8-14-18(2)6-4-11-9-19(11,3)13(18)5-7-20(14,23)16(15)21/h11-14,23H,4-9H2,1-3H3/t11-,12-,13+,14+,18-,19+,20+/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]3[C@@]4(CC[C@@H]5C[C@@]5([C@H]4CC[C@]3(C2=O)O)C)C)OC1=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Sacrosancta (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eleusine Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Heimia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lemna Trisulca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Microlepia Speluncae (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Narcissus Asturiensis (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