8bH-Cyclopenta[b]benzofuran-1,8b-diol, 3a-(1,3-benzodioxol-5-yl)-1,2,3,3a-tetrahydro-6,8-dimethoxy-3-phenyl-, (1R,3S,3aR,8bS)-
PubChem CID: 10623340
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| Compound Synonyms | 8bH-Cyclopenta[b]benzofuran-1,8b-diol, 3a-(1,3-benzodioxol-5-yl)-1,2,3,3a-tetrahydro-6,8-dimethoxy-3-phenyl-, (1R,3S,3aR,8bS)-, CHEMBL2332223, (1R,3S,3AR,8bS)-3a-(benzo[d][1,3]dioxol-5-yl)-6,8-dimethoxy-3-phenyl-1,2,3,3a-tetrahydro-8bH-cyclopenta[b]benzofuran-1,8b-diol |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| 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-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C26H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZPHNJERYFDKEMS-LHVBDCGNSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -5.29 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.553 |
| Compound Name | 8bH-Cyclopenta[b]benzofuran-1,8b-diol, 3a-(1,3-benzodioxol-5-yl)-1,2,3,3a-tetrahydro-6,8-dimethoxy-3-phenyl-, (1R,3S,3aR,8bS)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 448.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.656456563636364 |
| Inchi | InChI=1S/C26H24O7/c1-29-17-11-21(30-2)24-22(12-17)33-26(16-8-9-19-20(10-16)32-14-31-19)18(13-23(27)25(24,26)28)15-6-4-3-5-7-15/h3-12,18,23,27-28H,13-14H2,1-2H3/t18-,23+,25+,26-/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)O |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Ammodendron Karelinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Duguetia Chrysocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pinus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sechium Edule (Plant) Rel Props:Source_db:npass_chem_all