Guatterine
PubChem CID: 10358947
Connections displayed (default: 10).
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| Compound Synonyms | Guatterine, CHEMBL464733 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12S,13S)-7-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-13-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C19H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IMMQQBXZSPYGID-HOTGVXAUSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.839 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.326 |
| Compound Name | Guatterine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 325.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 325.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5220568 |
| Inchi | InChI=1S/C19H19NO4/c1-20-8-7-12-13-14(18-19(17(12)22-2)24-9-23-18)10-5-3-4-6-11(10)16(21)15(13)20/h3-6,15-16,21H,7-9H2,1-2H3/t15-,16-/m0/s1 |
| Smiles | CN1CCC2=C3[C@H]1[C@H](C4=CC=CC=C4C3=C5C(=C2OC)OCO5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Bidwillii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Orobanche Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients