methyl (4aR,5S,6R,6aR,7S,11aS,11bR)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
PubChem CID: 10622703
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| Compound Synonyms | CHEMBL3780710 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (4aR,5S,6R,6aR,7S,11aS,11bR)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C23H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IRQDLEBBCDCFMG-SVBHYKRNSA-N |
| Fcsp3 | 0.6956521739130435 |
| Rotatable Bond Count | 4.0 |
| Compound Name | methyl (4aR,5S,6R,6aR,7S,11aS,11bR)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.194 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 434.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0821618387096787 |
| Inchi | InChI=1S/C23H30O8/c1-11(24)31-19-18(26)17-13(10-14-12(7-9-30-14)16(17)20(27)29-5)22(4)15(25)6-8-21(2,3)23(19,22)28/h7,9,13,16-19,26,28H,6,8,10H2,1-5H3/t13-,16+,17+,18+,19-,22-,23+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@@]4([C@@]1(C(CCC4=O)(C)C)O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients