Grandidentatin
PubChem CID: 5281776
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| Compound Synonyms | Grandidentatin, 15732-48-6, [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, CHEBI:5534, DTXSID90415189, C10463, [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, AC1NQZ25, ((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-((1R,2S)-2-hydroxycyclohexoxy)-6-(hydroxymethyl)tetrahydropyran-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate, ((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-((1R,2S)-2-hydroxycyclohexyl)oxy-6-(hydroxymethyl)oxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate, ((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(2-hydroxycyclohexyl)oxy-6-(hydroxymethyl)oxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate, [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(2-hydroxycyclohexyl)oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL3327187, DTXCID30366040, ZINC04098733, Q27106796, [(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(4- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCCC1CC1CCCCC1 |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]CCCC[C@@H]6O))))))))[C@@H][C@H][C@@H]6O))O))OC=O)/C=C/cccccc6))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCCOC1OC1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H28O9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCCOC1OC1CCCCC1 |
| Inchi Key | ZTMPDTJBTNGZJH-QMZLQNRASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | grandidentatin |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO |
| Compound Name | Grandidentatin |
| Exact Mass | 424.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 424.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H28O9/c22-11-16-18(26)19(27)20(21(29-16)28-15-4-2-1-3-14(15)24)30-17(25)10-7-12-5-8-13(23)9-6-12/h5-10,14-16,18-24,26-27H,1-4,11H2/b10-7+/t14-,15+,16+,18+,19-,20+,21+/m0/s1 |
| Smiles | C1CC[C@H]([C@H](C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC=C(C=C3)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
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