Heteratisine
PubChem CID: 73527
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| Compound Synonyms | Heteratisine, CHEMBL4070917, (1S,2R,3S,6S,9S,10R,14R,17S,18R,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one, 3328-84-5, C08686, CHEBI:5684, SCHEMBL3132559, BDBM50242323, Q27106860 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,3S,6S,9S,10R,14R,17S,18R,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H33NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YPSAOPXJHSESSR-AGBQGJAZSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -2.918 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.987 |
| Compound Name | Heteratisine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 391.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 391.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 391.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8220496 |
| Inchi | InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,16+,17+,18?,20-,21+,22-/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H](C31)[C@]5(CC[C@H]6C[C@@H]4[C@@H]5C(=O)O6)O)O)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients