Anolignan B
PubChem CID: 72388
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| Compound Synonyms | Anolignan B, 158081-98-2, 2,3-Bis-(4-hydroxybenzyl)-1,3-butadiene, CHEBI:65411, T002L6QU06, 4-[3-[(4-hydroxyphenyl)methyl]-2-methylidenebut-3-enyl]phenol, NSC 665938, NSC-665938, UNII-T002L6QU06, DTXSID20166374, NSC665938, 4,4'-(2,3-bis(methylene)-1,4-butanediyl)bisphenol, Phenol, 4,4'-(2,3-bis(methylene)-1,4-butanediyl)bis-, 4-[3-(4-hydroxybenzyl)-2-methylidenebut-3-en-1-yl]phenol, 4,4'-(2,3-BIS(METHYLENE)-1,4-BUTANEDIYL)BIS(PHENOL), 2,3-Bis(4-hydroxybenzyl)-1,3-butadiene, 4,4'-[2,3-Bis(methylene)-1,4-butanediyl]bis[phenol], 4-(3-(4-hydroxybenzyl)-2-methylidenebut-3-en-1-yl)phenol, 4-(3-((4-hydroxyphenyl)methyl)-2-methylidenebut-3-enyl)phenol, CHEMBL456870, DTXCID7088865, SCHEMBL23268876, BDBM50478503, 2,3-bis(4-hydroxybenzyl)-1 ,3-butadiene, Q27133855, 4-[3-[(4-hydroxyphenyl)methyl]-2-methylene-but-3-enyl]phenol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)C(C)CC1CCCCC1 |
| Deep Smiles | C=CC=C)Ccccccc6))O)))))))Ccccccc6))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | CC(CC1CCCCC1)C(C)CC1CCCCC1 |
| Classyfire Subclass | 1-hydroxy-2-unsubstituted benzenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q72547, n.a. |
| Iupac Name | 4-[3-[(4-hydroxyphenyl)methyl]-2-methylidenebut-3-enyl]phenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O2 |
| Scaffold Graph Node Bond Level | C=C(Cc1ccccc1)C(=C)Cc1ccccc1 |
| Inchi Key | VVKZAZVVUAFFGF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | anoligan-b, anolignan b |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C(=C)C, cO |
| Compound Name | Anolignan B |
| Exact Mass | 266.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 266.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H18O2/c1-13(11-15-3-7-17(19)8-4-15)14(2)12-16-5-9-18(20)10-6-16/h3-10,19-20H,1-2,11-12H2 |
| Smiles | C=C(CC1=CC=C(C=C1)O)C(=C)CC2=CC=C(C=C2)O |
| 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:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Terminalia Bellirica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279