3'-Deoxy-4-O-Methylepisappanol
PubChem CID: 71463283
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3'-Deoxy-4-O-methylepisappanol, 1052714-12-1, (3R,4R)-3-[(4-hydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol, (3R,4R)-3-((4-hydroxyphenyl)methyl)-4-methoxy-2,4-dihydrochromene-3,7-diol, CHEMBL2208387, DTXSID001306176, 3a(2)-Deoxy-4-O-methylepisappanol, AKOS040736395, FS-7973, (3R,4R)-3-(4-Hydroxybenzyl)-4-methoxychromane-3,7-diol |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-3-[(4-hydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C17H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NRDMATSOBGRQDO-IAGOWNOFSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.186 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.267 |
| Compound Name | 3'-Deoxy-4-O-Methylepisappanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0540575636363636 |
| Inchi | InChI=1S/C17H18O5/c1-21-16-14-7-6-13(19)8-15(14)22-10-17(16,20)9-11-2-4-12(18)5-3-11/h2-8,16,18-20H,9-10H2,1H3/t16-,17-/m1/s1 |
| Smiles | CO[C@@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Bonduc (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Caesalpinia Bonducella (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Caesalpinia Coriaria (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Caesalpinia Cuculata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Caesalpinia Decapetala (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Caesalpinia Digyna (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Caesalpinia Echinata (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Caesalpinia Japonica (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Caesalpinia Major (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Caesalpinia Mimosoides (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Caesalpinia Tinctoria (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Caesalpinia Volkensii (Plant) Rel Props:Reference: