CID 163006776
PubChem CID: 163006776
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H27BrO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMRACKARKRJJBV-ALQYDXGUSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -4.308 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.763 |
| Compound Name | CID 163006776 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.099 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 431.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9335026000000006 |
| Inchi | InChI=1S/C19H27BrO6/c1-5-7-8-9-15(20)16(24-13(3)21)11-17-18(25-14(4)22)12-19(26-17)23-10-6-2/h7-8,10,15-19H,2,5,9,11-12H2,1,3-4H3/b8-7+/t15-,16-,17+,18+,19+/m0/s1 |
| Smiles | CC/C=C/C[C@@H]([C@H](C[C@@H]1[C@@H](C[C@@H](O1)OC=C=C)OC(=O)C)OC(=O)C)Br |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients