Anolignan A
PubChem CID: 72391
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Anolignan A, 158081-97-1, CHEBI:65410, F7IFG6J8RN, UNII-F7IFG6J8RN, NSC 665937, NSC-665937, 4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-enyl]benzene-1,3-diol, DTXSID60166373, 2-(2',4'-Dihydroxybenzyl)-3-(3'',4''-methylenedioxybenzyl)-1,3-butadiene, NSC665937, 1,3-Benzenediol, 4-(3-(1,3-benzodioxol-5-ylmethyl)-2-methylene-3-butenyl)-, 4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-en-1-yl]benzene-1,3-diol, 2-(2',4'-dihydroxybenzyl)-3-(3'',4''-methylenedioxybenzyl)- 1,3-butadiene, 1,3-BENZENEDIOL, 4-(3-(1,3-BENZODIOXOL-5-YLMETHYL)-2-METHYLENE-3-BUTEN-1-YL)-, 4-(3-(1,3-BENZODIOXOL-5-YLMETHYL)-2-METHYLENE-3-BUTEN-1-YL)-1,3-BENZENEDIOL, 4-(3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-en-1-yl)benzene-1,3-diol, 4-(3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-enyl)benzene-1,3-diol, 4-[3-(1,3-Benzodioxol-5-ylmethyl)-2-methylene-3-buten-1-yl]-1,3-benzenediol, 2-(2,4-Dihydroxybenzyl)-3-(3,4-methylenedioxybenzyl)-1,3-butadiene, CHEMBL459395, DTXCID2088864, BDBM50478504, Q27133854, 2-(2,4-dihydroxybenzyl)-3-(3,4-methylenedioxybenzyl)-1 ,3-butadiene, 4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylene-but-3-enyl]benzene-1,3-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)C(C)CC1CCC2CCCC2C1 |
| Deep Smiles | Occcccc6)O))CC=C)C=C)Ccccccc6)OCO5 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | CC(CC1CCCCC1)C(C)CC1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q72547, n.a. |
| Iupac Name | 4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-enyl]benzene-1,3-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O4 |
| Scaffold Graph Node Bond Level | C=C(Cc1ccccc1)C(=C)Cc1ccc2c(c1)OCO2 |
| Inchi Key | HFSAUGRJONZEDN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | anolignan a |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C(=C)C, c1cOCO1, cO |
| Compound Name | Anolignan A |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| 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/C19H18O4/c1-12(7-14-3-6-18-19(9-14)23-11-22-18)13(2)8-15-4-5-16(20)10-17(15)21/h3-6,9-10,20-21H,1-2,7-8,11H2 |
| Smiles | C=C(CC1=CC2=C(C=C1)OCO2)C(=C)CC3=C(C=C(C=C3)O)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