(7'S,8'S)-nocomtal
PubChem CID: 24799854
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| Compound Synonyms | (7'S,8'S)-nocomtal, CHEMBL256536 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-3-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNWVFJGJKJOSBG-YQHFQFMOSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.193 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.199 |
| Compound Name | (7'S,8'S)-nocomtal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3542014888888896 |
| Inchi | InChI=1S/C20H20O7/c1-24-15-10-13(5-6-14(15)23)19-18(11-22)27-20-16(25-2)8-12(4-3-7-21)9-17(20)26-19/h3-10,18-19,22-23H,11H2,1-2H3/b4-3+/t18-,19-/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@H]([C@@H](O2)C3=CC(=C(C=C3)O)OC)CO)/C=C/C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Avicennae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all