Cleistanone(rac)
PubChem CID: 10409277
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| Compound Synonyms | Cleistanone(rac), CHEBI:65641, Q27134112, 9-(1,3-benzodioxol-5-yl)-4-hydroxy-3,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(1,3-benzodioxol-5-yl)-4-hydroxy-3,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C22H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XURLTFUKDPZAPN-UHFFFAOYSA-N |
| Fcsp3 | 0.2272727272727272 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Cleistanone(rac) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.1 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 410.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.789310266666667 |
| Inchi | InChI=1S/C22H18O8/c1-25-14-7-11-12(8-15(14)26-2)20(23)19-18(21(24)30-22(19)27-3)17(11)10-4-5-13-16(6-10)29-9-28-13/h4-8,22-23H,9H2,1-3H3 |
| Smiles | COC1C2=C(C3=CC(=C(C=C3C(=C2C(=O)O1)C4=CC5=C(C=C4)OCO5)OC)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cleistanthus Collinus (Plant) Rel Props:Source_db:cmaup_ingredients