(4aS,6S,10aS,11S,11aS,11bR)-6,11-dihydroxy-8-(hydroxymethyl)-4,4,11b-trimethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione
PubChem CID: 132606904
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| Compound Synonyms | CHEMBL4126868 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aS,6S,10aS,11S,11aS,11bR)-6,11-dihydroxy-8-(hydroxymethyl)-4,4,11b-trimethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MZILYBKMHDKJJO-FYKOYXPFSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.412 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.567 |
| Compound Name | (4aS,6S,10aS,11S,11aS,11bR)-6,11-dihydroxy-8-(hydroxymethyl)-4,4,11b-trimethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9958164000000005 |
| Inchi | InChI=1S/C20H26O6/c1-19(2)13-7-12(22)10-6-9-11(8-21)18(25)26-17(9)16(24)15(10)20(13,3)5-4-14(19)23/h6,12-13,15-17,21-22,24H,4-5,7-8H2,1-3H3/t12-,13+,15-,16-,17-,20+/m0/s1 |
| Smiles | C[C@@]12CCC(=O)C([C@H]1C[C@@H](C3=CC4=C(C(=O)O[C@@H]4[C@H]([C@@H]23)O)CO)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients