[(3aR,4R,5aR,6R,8S,9aS,9bR)-8-acetyloxy-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate
PubChem CID: 9977821
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL518402 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4R,5aR,6R,8S,9aS,9bR)-8-acetyloxy-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C21H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZUUNDLVXTQYYJK-FBGIEJIUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.142 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.166 |
| Compound Name | [(3aR,4R,5aR,6R,8S,9aS,9bR)-8-acetyloxy-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2976776000000014 |
| Inchi | InChI=1S/C21H28O7/c1-9(2)19(24)27-14-8-21(6)15(23)7-13(26-12(5)22)10(3)17(21)18-16(14)11(4)20(25)28-18/h9,13-18,23H,3-4,7-8H2,1-2,5-6H3/t13-,14+,15+,16+,17+,18-,21-/m0/s1 |
| Smiles | CC(C)C(=O)O[C@@H]1C[C@]2([C@@H](C[C@@H](C(=C)[C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)OC(=O)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Girardinia Diversifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Gymnosporia Diversifolia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Mitragyna Diversifolia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Mitrephora Diversifolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Pimpinella Diversifolia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Saxifraga Diversifolia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Tithonia Rotundifolia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Tithonia Tagetiflora (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Tsuga Diversifolia (Plant) Rel Props:Reference: