(7R)-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID: 46905093
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1159421 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (7R)-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C21H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPGKEPWWWHYAHB-HUFJVISLSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.093 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.172 |
| Compound Name | (7R)-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7903446137931036 |
| Inchi | InChI=1S/C21H26O8/c1-21(2,29-20-19(26)18(25)17(24)15(9-22)28-20)13-6-11-5-10-3-4-16(23)27-14(10)8-12(11)7-13/h3-5,8,13,15,17-20,22,24-26H,6-7,9H2,1-2H3/t13-,15-,17-,18+,19-,20+/m1/s1 |
| Smiles | CC(C)([C@@H]1CC2=C(C1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all