(1R,3aS,4R,8bS)-1-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]furan-5,7-diol
PubChem CID: 102505446
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL5187352 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3aS,4R,8bS)-1-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]furan-5,7-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C25H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WVOKVBOSAJHZDQ-VHQADYEJSA-N |
| Fcsp3 | 0.28 |
| Logs | -3.552 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.01 |
| Compound Name | (1R,3aS,4R,8bS)-1-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]furan-5,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.700082163636364 |
| Inchi | InChI=1S/C25H24O8/c1-31-19-6-12(7-20(32-2)24(19)30)21-15-10-33-25(11-3-4-16(27)17(28)5-11)22(15)14-8-13(26)9-18(29)23(14)21/h3-9,15,21-22,25-30H,10H2,1-2H3/t15-,21-,22+,25-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3C4=C2C(=CC(=C4)O)O)C5=CC(=C(C=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Tibetica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Coprosma Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cornus Walteri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eleutherococcus Sessiliflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fritillaria Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Gymnosporia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Maackia Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Trinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all