(1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8,8b-trimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-ol
PubChem CID: 71658107
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2332221 |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q04206 |
| Iupac Name | (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8,8b-trimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C27H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SKVASQVJEVFEOC-KTWRFPGGSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.543 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.676 |
| Compound Name | (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8,8b-trimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 462.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.999452305882353 |
| Inchi | InChI=1S/C27H26O7/c1-29-18-12-22(30-2)25-23(13-18)34-26(17-9-10-20-21(11-17)33-15-32-20)19(16-7-5-4-6-8-16)14-24(28)27(25,26)31-3/h4-13,19,24,28H,14-15H2,1-3H3/t19-,24+,26-,27+/m0/s1 |
| Smiles | COC1=CC2=C(C(=C1)OC)[C@@]3([C@@H](C[C@H]([C@@]3(O2)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all