(1R,2S,4R,8R,10R,11R,13S)-11-hydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-6-one
PubChem CID: 14021504
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,4R,8R,10R,11R,13S)-11-hydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-6-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEGMFAFEWSCTOU-YORWPGAOSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,2S,4R,8R,10R,11R,13S)-11-hydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3733902 |
| Inchi | InChI=1S/C15H20O4/c1-7-4-10-9(8(2)13(16)18-10)5-11-14(3,17)6-12-15(7,11)19-12/h7,9-12,17H,2,4-6H2,1,3H3/t7-,9+,10+,11+,12-,14+,15+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H](C[C@H]3[C@@]14[C@@H](O4)C[C@@]3(C)O)C(=C)C(=O)O2 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Holosericea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dracaena Cinnabari (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Galericulata (Plant) Rel Props:Source_db:cmaup_ingredients