Arachidin-3
PubChem CID: 11380920
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| Compound Synonyms | ARACHIDIN-3, Arachidin III, trans-Arachidin 3, ARACHIDIN-III, ARACHIDIN III-, ARACHIDIN 3, YBP72RT3KE, 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol, 87320-15-8, 5-((E)-2-(4-HYDROXYPHENYL)VINYL)-2-((E)-3-METHYLBUT-1-ENYL)BENZENE-1,3-DIOL, 1,3-BENZENEDIOL, 5-((1E)-2-(4-HYDROXYPHENYL)ETHENYL)-2-((1E)-3-METHYL-1-BUTEN-1-YL)-, 5-((1E)-2-(4-HYDROXYPHENYL)ETHENYL)-2-((1E)-3-METHYL-1-BUTEN-1-YL)-1,3-BENZENEDIOL, 5-((E)-2-(4-hydroxyphenyl)ethenyl)-2-((E)-3-methylbut-1-enyl)benzene-1,3-diol, CHEMBL2230264, SCHEMBL20191281 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| 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)))))))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H20O3 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)c1ccccc1 |
| Inchi Key | XTDKVQYWANHUFS-RUQOPNIZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | arachidin iiis |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C, c/C=C/c, cO |
| Compound Name | Arachidin-3 |
| Exact Mass | 296.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| 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/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-13,20-22H,1-2H3/b5-4+,10-3+ |
| Smiles | CC(C)/C=C/C1=C(C=C(C=C1O)/C=C/C2=CC=C(C=C2)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