Dehydro-Beta-Peltatin Methyl Ether
PubChem CID: 44584484
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| Compound Synonyms | dehydro-beta-peltatin methyl ether, 4-methoxy-9-(3,4,5-trimethoxyphenyl)-6H-(2)benzofuro(6,5-f)(1,3)benzodioxol-8-one, 4-methoxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one, CHEMBL459054 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-methoxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C23H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SIJVKLMCZBBMGR-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -6.071 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.229 |
| Compound Name | Dehydro-Beta-Peltatin Methyl Ether |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.992846483870969 |
| Inchi | InChI=1S/C23H20O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h5-8H,9-10H2,1-4H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2=C3C(=CC4=C(C5=C(C=C42)OCO5)OC)COC3=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all