(3R,6'S,7'S,8'aR)-6'-ethyl-4-hydroxy-7'-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-2-one
PubChem CID: 162984020
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,6'S,7'S,8'aR)-6'-ethyl-4-hydroxy-7'-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H28N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZKHAJCMSUJTTGZ-RUZTYMMISA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -1.972 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.347 |
| Compound Name | (3R,6'S,7'S,8'aR)-6'-ethyl-4-hydroxy-7'-[(E)-4-hydroxy-1-methoxy-3-oxobut-1-en-2-yl]spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.2 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.065848448275862 |
| Inchi | InChI=1S/C22H28N2O5/c1-3-13-10-24-8-7-22(20-16(23-21(22)28)5-4-6-17(20)26)19(24)9-14(13)15(12-29-2)18(27)11-25/h4-6,12-14,19,25-26H,3,7-11H2,1-2H3,(H,23,28)/b15-12+/t13-,14+,19-,22+/m1/s1 |
| Smiles | CC[C@@H]1CN2CC[C@]3([C@H]2C[C@@H]1/C(=C\OC)/C(=O)CO)C4=C(C=CC=C4O)NC3=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthyllis Onobrychoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cryptocarya Lividula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Pannonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ixeris Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Knautia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mitragyna Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Penstemon Gentianoides (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Picris Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients