Rataniaphenol Iii
PubChem CID: 14213215
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| Compound Synonyms | Rataniaphenol III, CHEBI:69253, CHEMBL2147423, 2-(2-methoxy-4-hydroxyphenyl)-5-(E)-propenylbenzofuran, 3-methoxy-4-[5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol, 3-methoxy-4-{5-[(1E)-prop-1-en-1-yl]-1-benzofuran-2-yl}phenol, 3-methoxy-4-(5-((E)-prop-1-enyl)-1-benzofuran-2-yl)phenol, 3-methoxy-4-(5-((1E)-prop-1-en-1-yl)-1-benzofuran-2-yl)phenol, SCHEMBL15259393, BDBM50391880, AL-641/21118011, Q27137592 |
|---|---|
| Topological Polar Surface Area | 42.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05979, P79208, P09917, O14684 |
| Iupac Name | 3-methoxy-4-[5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol |
| Prediction Hob | 1.0 |
| Target Id | NPT956 |
| Xlogp | 4.6 |
| Molecular Formula | C18H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYELQAFKYBUWAN-ONEGZZNKSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -5.958 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.43 |
| Compound Name | Rataniaphenol Iii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.812874028571428 |
| Inchi | InChI=1S/C18H16O3/c1-3-4-12-5-8-16-13(9-12)10-18(21-16)15-7-6-14(19)11-17(15)20-2/h3-11,19H,1-2H3/b4-3+ |
| Smiles | C/C=C/C1=CC2=C(C=C1)OC(=C2)C3=C(C=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Krameria Interior (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Krameria Lappacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Krameria Parvifolia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Pupalia Lappacea (Plant) Rel Props:Reference: