Carabrolactone B
PubChem CID: 53323205
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| Compound Synonyms | Carabrolactone B, 1187925-31-0, (3aS,5R,5aS,8S,8aS,9S,9aS)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one, (3aS,4S,4aS,5S,7aS,8R,9aS)-Decahydro-4,5-dihydroxy-4a,8-dimethyl-3-methyleneazuleno[6,5-b]furan-2(3H)-one, (3aS,5R,5aS,8S,8aS,9S,9aS)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno(6,5-b)furan-2-one, CHEMBL1644105, AKOS032961896, FS-10200, CS-0023803 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3aS,5R,5aS,8S,8aS,9S,9aS)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKVXPJGDTWUKIM-FJBRTZCWSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.358 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.226 |
| Compound Name | Carabrolactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5622893999999996 |
| Inchi | InChI=1S/C15H22O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9+,10+,11+,12-,13+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1CC[C@@H]3O)C)O)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpesium Abrotanoides (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Carpesium Cernuum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Carpesium Eximum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Carpesium Faberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Carpesium Longifolium (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Galeola Faberi (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Hypericum Faberi (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Faberi (Plant) Rel Props:Reference: