Anolignan C
PubChem CID: 454714
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| Compound Synonyms | Anolignan C, CHEMBL458312, 2,5-Bis(4-hydroxyphenyl)-3,4-dimethylterahydrofuran, all-cis mesoisomer, 4-[(2S,3R,4S,5R)-5-(4-hydroxyphenyl)-3,4-dimethyl-tetrahydrofuran-2-yl]phenol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC(C3CCCCC3)C2)CC1 |
| Np Classifier Class | Furanoid lignans |
| Deep Smiles | C[C@@H][C@@H]O[C@@H][C@@H]5C))cccccc6))O)))))))cccccc6))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1CCC(C2CCC(C3CCCCC3)O2)CC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(2R,3S,4R,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]phenol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H20O3 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCC(c3ccccc3)O2)cc1 |
| Inchi Key | PIBJADPEZQHMQS-KZBLUPIWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | anolignan c |
| Esol Class | Moderately soluble |
| Functional Groups | COC, cO |
| Compound Name | Anolignan C |
| Exact Mass | 284.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 284.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17+,18- |
| Smiles | C[C@@H]1[C@@H]([C@@H](O[C@@H]1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Anogeissus Acuminata (Plant) Rel Props:Reference:ISBN:9788185042145