1,3-Benzenediol, 5-(7-((2E)-3,7-dimethyl-2,6-octadienyl)-6-methoxy-2-benzofuranyl)-
PubChem CID: 6440635
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| Compound Synonyms | Mulberrofuran B, 79295-49-1, 1,3-Benzenediol, 5-(7-((2E)-3,7-dimethyl-2,6-octadienyl)-6-methoxy-2-benzofuranyl)-, 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methoxy-1-benzofuran-2-yl]benzene-1,3-diol, 1,3-Benzenediol,5-[7-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-6-methoxy-2-benzofuranyl]-, CHEMBL461067, HY-N12359, CS-0898976, D85108, 1,3-Benzenediol, 5-(7-((2E)-3,7-dimethyl-2,6-octadienyl)-6-methoxy-2-b enzofuranyl)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | 2-arylbenzofurans |
| Deep Smiles | COcccccc6C/C=C/CCC=CC)C)))))C)))))occ5)cccO)ccc6)O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methoxy-1-benzofuran-2-yl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O4 |
| Scaffold Graph Node Bond Level | c1ccc(-c2cc3ccccc3o2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZLRLDMVAJOIKX-CAOOACKPSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.28 |
| Logs | -3.557 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.759 |
| Synonyms | mulberrofuran b |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, cO, cOC, coc |
| Compound Name | 1,3-Benzenediol, 5-(7-((2E)-3,7-dimethyl-2,6-octadienyl)-6-methoxy-2-benzofuranyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.623127620689656 |
| Inchi | InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-10-22-23(28-4)11-9-18-14-24(29-25(18)22)19-12-20(26)15-21(27)13-19/h6,8-9,11-15,26-27H,5,7,10H2,1-4H3/b17-8+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=C2)C3=CC(=CC(=C3)O)O)OC)/C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all