Dehydrodiconiferyl alcohol
PubChem CID: 5372367
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| Compound Synonyms | Dehydrodiconiferyl alcohol, 4263-87-0, dehydrodiconiferol, 4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol, 528814-97-3, lignin cw compound-2004, Coniferyl alcohol, dehydrodi-, Diconiferyl alcohol, dehydro-, (E)-Dehydrodiconiferyl alcohol, CHEMBL4163889, CHEBI:91184, 3-Benzofuranmethanol, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-1-propenyl)-7-methoxy-, G(8-5)G, 3-Benzofuranmethanol, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropenyl)-7-methoxy-, (E)-4-(3-(Hydroxymethyl)-5-(3-hydroxyprop-1-en-1-yl)-7-methoxy-2,3-dihydrobenzofuran-2-yl)-2-methoxyphenol, 4-{3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl}-2-methoxyphenol, 4-(3-(hydroxymethyl)-5-((1E)-3-hydroxyprop-1-en-1-yl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methoxyphenol, 4-(3-(hydroxymethyl)-5-((E)-3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methoxyphenol, Dehydrodiconiferylalkohol, MEGxp0_000971, SCHEMBL12963315, HY-N2682B, 3-Benzofuranmethanol,2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-5-[(1E)-3-hydroxy-1-propenyl]-7-methoxy-, (2S,3R)-, BDBM50340634, AKOS040758179, AKOS040761592, AS-79327, DA-48745, DA-62745, CS-0202728, E88878, Q27105134, 4-(3-(Hydroxymethyl)-5-(3-hydroxyprop-1-en-1-yl)-7-methoxy-2,3-dihydrobenzofuran-2-yl)-2-methoxyphenol, 4-(3-(Hydroxymethyl)-5-[(1E)-3-hydroxy-1-propenyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methoxyphenol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OC/C=C/cccccc6)OC)))OCC5CO)))cccccc6)OC)))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q92731, P03372, n.a. |
| Iupac Name | 4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT248, NPT108 |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2Cc3ccccc3O2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KUSXBOZNRPQEON-ONEGZZNKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3 |
| Logs | -3.554 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.256 |
| Synonyms | dehydrodiconiferyl alcohol |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C, cO, cOC |
| Compound Name | Dehydrodiconiferyl alcohol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2108564615384623 |
| Inchi | InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+ |
| Smiles | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cucurbita Moschata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sambucus Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Reference:ISBN:9788172363093 - 6. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9434605