(2R,3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxan-4-one
PubChem CID: 101529308
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(CC2CCC3CCCCC32)C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]Occ[nH]cc5cccc6))))))))))[C@@H]C=O)[C@@H]6O)))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCOC(OC2CNC3CCCCC32)C1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxan-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H15NO6 |
| Scaffold Graph Node Bond Level | O=C1CCOC(Oc2c[nH]c3ccccc23)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AHWQTWBZNABQTO-HBJVGIJOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3571428571428571 |
| Logs | -1.786 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.092 |
| Synonyms | isatan b, isatan b (indoxyl ketogluconate), isatan b (indoxyl-5-ketogluconate) |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO, cO[C@@H](C)OC, c[nH]c |
| Compound Name | (2R,3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxan-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 293.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 293.09 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 293.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.9790478571428571 |
| Inchi | InChI=1S/C14H15NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-11,13-17,19H,6H2/t10-,11-,13-,14-/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H](C(=O)[C@@H]([C@H](O3)CO)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all