2-[7-(hydroxymethyl)-6-[(Z)-3-hydroxyprop-1-enyl]-2,3-dihydro-1-benzouran-2-yl]propan-2-ol
PubChem CID: 162944736
Connections displayed (default: 10).
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| Compound Synonyms | USTUSORANE F, CHEBI:217664, 2-[7-(hydroxymethyl)-6-[(Z)-3-hydroxyprop-1-enyl]-2,3-dihydro-1-benzouran-2-yl]propan-2-ol |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(2S)-7-(hydroxymethyl)-6-[(Z)-3-hydroxyprop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]propan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WRFQSAJQCWCJNX-SCOBNMCVSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -1.998 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.247 |
| Compound Name | 2-[7-(hydroxymethyl)-6-[(Z)-3-hydroxyprop-1-enyl]-2,3-dihydro-1-benzouran-2-yl]propan-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9524744105263154 |
| Inchi | InChI=1S/C15H20O4/c1-15(2,18)13-8-11-6-5-10(4-3-7-16)12(9-17)14(11)19-13/h3-6,13,16-18H,7-9H2,1-2H3/b4-3-/t13-/m0/s1 |
| Smiles | CC(C)([C@@H]1CC2=C(O1)C(=C(C=C2)/C=C\CO)CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegiceras Corniculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ajuga Bracteosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Allium Monspessulanum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Arbutus Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Artemisia Taurica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Bruguiera Gymnorhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Buchenavia Tetraphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cinnamosma Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Echiochilon Pauciflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Fumaria Kraliki (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Helichrysum Nudifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Hypoxis Nyasica (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Isoberlinia Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Justicia Trinervia (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Macaranga Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Mirabilis Jalapa (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Paranephelius Uniflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Petalostemon Purpureum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Podocarpus Amarus (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Rhododendron Aureum (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Sonneratia Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Sophora Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Tephroseris Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Teucrium Orientale (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Ulva Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Veltheimia Viridifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Xylopia Aethiopica (Plant) Rel Props:Source_db:cmaup_ingredients