Neobritannilactone B
PubChem CID: 11528898
Connections displayed (default: 10).
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| Compound Synonyms | NEOBRITANNILACTONE B, CHEMBL503702, SCHEMBL14400597, HY-N10791, CS-0636075 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,4S,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDEJECFRCJOMEN-RZPRNJIHSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.277 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.491 |
| Compound Name | Neobritannilactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.0788963999999996 |
| Inchi | InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14+/m0/s1 |
| Smiles | C/C/1=C\[C@H]2[C@@H]([C@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Cuneifolium (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all