18,19-Dehydrocorynoxinic Acid B
PubChem CID: 24970641
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| Compound Synonyms | 18,19-dehydrocorynoxinic acid B, (E)-2-[(3R,6'S,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoic acid, (E)-2-((3R,6'S,7'S,8'aS)-6'-ethenyl-2-oxospiro(1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine)-7'-yl)-3-methoxyprop-2-enoic acid, CHEMBL481352, 1034586-56-5 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-2-[(3R,6'S,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C21H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZGSZUQKKUBVUPV-HCFCNZAZSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.974 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.686 |
| Compound Name | 18,19-Dehydrocorynoxinic Acid B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8861290444444452 |
| Inchi | InChI=1S/C21H24N2O4/c1-3-13-11-23-9-8-21(16-6-4-5-7-17(16)22-20(21)26)18(23)10-14(13)15(12-27-2)19(24)25/h3-7,12-14,18H,1,8-11H2,2H3,(H,22,26)(H,24,25)/b15-12+/t13-,14+,18+,21-/m1/s1 |
| Smiles | CO/C=C(\[C@H]1C[C@H]2[C@@]3(CCN2C[C@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all