Kutkin
PubChem CID: 131750182
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| Compound Synonyms | Kutkin, picroliv, 12708-05-3, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate, dihydrate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(C(C)CC2CCCCC2)CC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@H]O[C@@H]OC=O)cccccc6)OC)))OC=O)/C=C/cccccc6))))))))))))))))[C@@H][C@H][C@@H]6O))O))O.O.O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC(C(O)OC2CCCCO2)CC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate, dihydrate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O12 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)Oc1ccc(C(=O)OC2CCCCO2)cc1 |
| Inchi Key | XSIQHIDJSCQWBB-QHJBZRDQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | kutkin |
| Esol Class | Soluble |
| Functional Groups | CO, O, c/C=C/C(=O)Oc, cC(=O)O[C@@H](C)OC, cOC |
| Compound Name | Kutkin |
| Exact Mass | 496.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 496.5 |
| Gi Absorption | False |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H24O10.2H2O/c1-30-16-11-14(22(29)33-23-21(28)20(27)19(26)17(12-24)32-23)8-9-15(16)31-18(25)10-7-13-5-3-2-4-6-13, , /h2-11,17,19-21,23-24,26-28H,12H2,1H3, 2*1H2/b10-7+, , /t17-,19-,20+,21-,23+, , /m1../s1 |
| Smiles | COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC(=O)/C=C/C3=CC=CC=C3.O.O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference:ISBN:9788172361266; ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Reference:ISBN:9788185042053