4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
PubChem CID: 71460125
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2147418, BDBM50391888 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P79208, P09917, O14684, P05979 |
| Iupac Name | 4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol |
| Prediction Hob | 1.0 |
| Target Id | NPT956 |
| Xlogp | 3.2 |
| Molecular Formula | C18H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGRAMAAKQPETEE-TYZWSJGGSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.699 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.802 |
| Compound Name | 4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 282.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8439589428571432 |
| Inchi | InChI=1S/C18H18O3/c1-2-3-12-4-9-17-15(10-12)16(11-19)18(21-17)13-5-7-14(20)8-6-13/h2-10,16,18-20H,11H2,1H3/b3-2+/t16-,18+/m0/s1 |
| Smiles | C/C=C/C1=CC2=C(C=C1)O[C@@H]([C@H]2CO)C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alsomitra Graciliflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Baliospermum Axillare (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Caiophora Coronata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Limnophila Rugosa (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Nepeta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Skimmia Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all