(E)-1-[(1R,4S,13R)-9-hydroxy-1,5,5-trimethyl-10-(3-methylbut-2-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-3-phenylprop-2-en-1-one
PubChem CID: 56833868
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-1-[(1R,4S,13R)-9-hydroxy-1,5,5-trimethyl-10-(3-methylbut-2-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C30H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYCUILMSDSLIGD-LOORJNCASA-N |
| Fcsp3 | 0.4333333333333333 |
| Logs | -3.088 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.719 |
| Compound Name | (E)-1-[(1R,4S,13R)-9-hydroxy-1,5,5-trimethyl-10-(3-methylbut-2-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.232384070588236 |
| Inchi | InChI=1S/C30H34O4/c1-18(2)11-13-20-26(32)25(23(31)14-12-19-9-7-6-8-10-19)28-24-21-17-30(5,34-27(20)24)16-15-22(21)29(3,4)33-28/h6-12,14,21-22,32H,13,15-17H2,1-5H3/b14-12+/t21-,22+,30-/m1/s1 |
| Smiles | CC(=CCC1=C(C(=C2C3=C1O[C@@]4(CC[C@@H]([C@H]3C4)C(O2)(C)C)C)C(=O)/C=C/C5=CC=CC=C5)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baileya Multiradiata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erigeron Linifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Hyssopifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Maytenus Horrida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Miconia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Onoseris Lopezii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Picea Breweriana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Populus Grandidentata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sinoadina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Virola Elongata (Plant) Rel Props:Source_db:cmaup_ingredients