(6'R,7'R,8'S)-8'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-7,8-dihydro-6H-naphthalene]-1',6',7'-triol
PubChem CID: 134153360
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| Compound Synonyms | CHEMBL3973488 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6'R,7'R,8'S)-8'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-7,8-dihydro-6H-naphthalene]-1',6',7'-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C21H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRMDTKPKPZHCII-SLFFLAALSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -3.539 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.743 |
| Compound Name | (6'R,7'R,8'S)-8'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-7,8-dihydro-6H-naphthalene]-1',6',7'-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8700063185185196 |
| Inchi | InChI=1S/C21H18O6/c1-25-19-17-12(7-4-8-13(17)22)21(20(24)18(19)23)26-14-9-2-5-11-6-3-10-15(27-21)16(11)14/h2-10,18-20,22-24H,1H3/t18-,19-,20+/m0/s1 |
| Smiles | CO[C@@H]1[C@@H]([C@H](C2(C3=C1C(=CC=C3)O)OC4=CC=CC5=C4C(=CC=C5)O2)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients