Longistyline A
PubChem CID: 9900754
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| Compound Synonyms | LONGISTYLINE A, 64095-60-9, 3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol, (E)-3-Methoxy-2-(3-methylbut-2-en-1-yl)-5-styrylphenol, 3-methoxy-2-(3-methylbut-2-enyl)-5-((E)-2-phenylethenyl)phenol, SCHEMBL6230110, CHEMBL4795910, DTXSID401317622, HY-N9690, FL65937, DA-54998, CS-0202833, 3-methoxy-2-(3-methylbut-2-en-1-yl)-5-[(1E)-2-phenylethenyl]phenol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | COccc/C=C/cccccc6))))))))ccc6CC=CC)C)))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 375.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H22O2 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)c1ccccc1 |
| Inchi Key | MPDBOKIOROLWQP-ZHACJKMWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | longistylin a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c/C=C/c, cO, cOC |
| Compound Name | Longistyline A |
| Exact Mass | 294.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 294.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22O2/c1-15(2)9-12-18-19(21)13-17(14-20(18)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3/b11-10+ |
| Smiles | CC(=CCC1=C(C=C(C=C1OC)/C=C/C2=CC=CC=C2)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
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