Glabratine
PubChem CID: 162967453
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Glabratine, AKOS040763152, 142750-47-8 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (2S,12bS)-2-[(2R)-1-hydroxybut-3-en-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C27H34N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USUGTFYUSIJKAR-OJIXHNPSSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -4.499 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.996 |
| Compound Name | Glabratine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.226 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.060321957894738 |
| Inchi | InChI=1S/C27H34N2O9/c1-3-13(11-30)15-9-18-22-14(7-8-29(18)10-16(15)26(35)36-2)21-17(28-22)5-4-6-19(21)37-27-25(34)24(33)23(32)20(12-31)38-27/h3-6,10,13,15,18,20,23-25,27-28,30-34H,1,7-9,11-12H2,2H3/t13-,15-,18-,20+,23+,24-,25+,27+/m0/s1 |
| Smiles | COC(=O)C1=CN2CCC3=C([C@@H]2C[C@H]1[C@H](CO)C=C)NC4=C3C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rumex Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients