Ailanthoidol
PubChem CID: 5316929
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| Compound Synonyms | Ailanthoidol, 156398-61-7, 4-[5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1-benzofuran-2-yl]-2-methoxyphenol, 4-(5-((E)-3-hydroxyprop-1-enyl)-7-methoxy-1-benzofuran-2-yl)-2-methoxyphenol, HY-N8449, AKOS040761327, DA-70650, CS-0144263, (E)-4-(5-(3-Hydroxyprop-1-en-1-yl)-7-methoxybenzofuran-2-yl)-2-methoxyphenol |
|---|---|
| Topological Polar Surface Area | 72.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1-benzofuran-2-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C19H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDQCRQVGMKIBPN-ONEGZZNKSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -4.68 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.987 |
| Compound Name | Ailanthoidol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.093757600000001 |
| Inchi | InChI=1S/C19H18O5/c1-22-17-10-13(5-6-15(17)21)16-11-14-8-12(4-3-7-20)9-18(23-2)19(14)24-16/h3-6,8-11,20-21H,7H2,1-2H3/b4-3+ |
| Smiles | COC1=CC(=CC2=C1OC(=C2)C3=CC(=C(C=C3)O)OC)/C=C/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Mannii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Galium Aparine (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients