methyl (E)-2-[(3S,6'S,7'S,8'aR)-6'-ethenyl-4-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
PubChem CID: 102232175
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (E)-2-[(3S,6'S,7'S,8'aR)-6'-ethenyl-4-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C22H26N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZAGQCSXJMXZCJN-UKBVIRROSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.925 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.581 |
| Compound Name | methyl (E)-2-[(3S,6'S,7'S,8'aR)-6'-ethenyl-4-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4124492482758626 |
| Inchi | InChI=1S/C22H26N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h4-7,12-14,18,25H,1,8-11H2,2-3H3,(H,23,27)/b15-12+/t13-,14+,18-,22-/m1/s1 |
| Smiles | CO/C=C(\[C@H]1C[C@@H]2[C@]3(CCN2C[C@H]1C=C)C4=C(C=CC=C4O)NC3=O)/C(=O)OC |
| Nring | 4.0 |
| 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