Arachidin I
PubChem CID: 11220670
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| Compound Synonyms | Arachidin I, arachidin-1, Arachidin-i, Arachidin i-, Arachidin 1, 48JFB58T4V, UNII-48JFB58T4V, 98391-38-9, 1,2-Benzenediol, 4-((1E)-2-(3,5-dihydroxy-4-((1E)-3-methyl-1-buten-1-yl)phenyl)ethenyl)-, 4-((1E)-2-(3,5-Dihydroxy-4-((1E)-3-methyl-1-buten-1-yl)phenyl)ethenyl)-1,2-benzenediol, 5-((E)-2-(3,4-Dihydroxyphenyl)vinyl)-2-((E)-3-methylbut-1-enyl)benzene-1,3-diol, CHEMBL2230262, SCHEMBL18268151, 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | CC/C=C/ccO)cccc6O)))/C=C/cccccc6)O))O)))))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H20O4 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)c1ccccc1 |
| Inchi Key | YOWZUITYQFPEGQ-JLVHPEPXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (e,e)-arachidin i |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C, c/C=C/c, cO |
| Compound Name | Arachidin I |
| Exact Mass | 312.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H20O4/c1-12(2)3-7-15-17(21)10-14(11-18(15)22)5-4-13-6-8-16(20)19(23)9-13/h3-12,20-23H,1-2H3/b5-4+,7-3+ |
| Smiles | CC(C)/C=C/C1=C(C=C(C=C1O)/C=C/C2=CC(=C(C=C2)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729