[(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate
PubChem CID: 44559334
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL453013 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TVTQPSMVJQOVBL-JYJHRMTHSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.836 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.917 |
| Compound Name | [(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.470215600000001 |
| Inchi | InChI=1S/C20H28O6/c1-6-9(2)18(23)26-17-15-11(4)19(24)25-13(15)7-10(3)16-12(21)8-14(22)20(16,17)5/h6,10,12-17,21-22H,4,7-8H2,1-3,5H3/b9-6+/t10-,12+,13-,14-,15-,16-,17+,20-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@]1([C@@H](C[C@@H]3O)O)C)C)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Asarifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Naregamia Alata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phoebe Cinnamomifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Trocholejeunea Sandvicensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all