methyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate
PubChem CID: 118723861
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| Compound Synonyms | CHEMBL3359818 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Is Pains | False |
| Molecular Formula | C18H21NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLPDBOYFWRDKEB-GYCGVBOISA-N |
| Fcsp3 | 0.3888888888888889 |
| Rotatable Bond Count | 6.0 |
| Compound Name | methyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 379.127 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 379.127 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 379.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1687296666666676 |
| Inchi | InChI=1S/C18H21NO8/c1-25-13(21)7-6-11-17(9-4-2-3-5-10(9)19-11)27-18-16(24)15(23)14(22)12(8-20)26-18/h2-7,12,14-16,18-20,22-24H,8H2,1H3/b7-6+/t12-,14-,15+,16-,18+/m1/s1 |
| Smiles | COC(=O)/C=C/C1=C(C2=CC=CC=C2N1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strobilanthes Cusia (Plant) Rel Props:Source_db:cmaup_ingredients