Mulberrofuran A
PubChem CID: 5281332
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| Compound Synonyms | Mulberrofuran A, 68978-04-1, 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol, C08846, CHEBI:7017, SCHEMBL4742441, CHEMBL4533557, DTXSID50415105, AKOS040762071, DA-55765, HY-125122, CS-0089383, D85107, Q27107404, 2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-3-methoxyphenyl}-1-benzofuran-6-ol |
|---|---|
| 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 | COcccO)ccc6C/C=C/CCC=CC)C)))))C)))))coccc5)cccc6)O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Constituent of white mulberry (Morus alba). Mulberrofuran A is found in mulberry and fruits. |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol |
| Prediction Hob | 1.0 |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.0 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O4 |
| Scaffold Graph Node Bond Level | c1ccc(-c2cc3ccccc3o2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQYYTNPXQXSQGM-CAOOACKPSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.28 |
| Logs | -3.569 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.57 |
| Synonyms | Mulberrofuran A, mulberrofuran a |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, cO, cOC, coc |
| Compound Name | Mulberrofuran A |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.623127620689656 |
| Inchi | InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C=C(C=C1OC)O)C2=CC3=C(O2)C=C(C=C3)O)/C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all