Albafuran C
PubChem CID: 11273224
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| Compound Synonyms | Albafuran C, 84323-16-0, CHEBI:187600, DTXSID701100040, (2,4-dihydroxyphenyl)-[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzouran-5-yl]-4-methylcyclohex-3-en-1-yl]methanone, rel-(-)-(2,4-Dihydroxyphenyl)[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-5-benzofuranyl]-4-methyl-3-cyclohexen-1-yl]methanone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC2CC(C3CCCCC3)CC2C1 |
| Np Classifier Class | 2-arylbenzofurans, Chalcones |
| Deep Smiles | Occcccc6)O))[C@H]CC=C[C@H][C@@H]6C=O)cccccc6O)))O)))))))cccccoc5cc9O)))))cccO)ccc6)O)))))))))))))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC2OC(C3CCCCC3)CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2,4-dihydroxyphenyl)-[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-yl]-4-methylcyclohex-3-en-1-yl]methanone |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H28O9 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)C1C(c2ccc3oc(-c4ccccc4)cc3c2)C=CCC1c1ccccc1 |
| Inchi Key | SEUPIEHHWMMMQG-OEYLZLLESA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | albafuran c, albafuran-c |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, cC(C)=O, cO, coc |
| Compound Name | Albafuran C |
| Exact Mass | 580.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 580.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H28O9/c1-16-6-26(23-4-2-19(35)13-28(23)39)33(34(42)24-5-3-20(36)14-29(24)40)27(7-16)25-10-18-11-31(43-32(18)15-30(25)41)17-8-21(37)12-22(38)9-17/h2-5,7-15,26-27,33,35-41H,6H2,1H3/t26-,27+,33-/m1/s1 |
| Smiles | CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279