Jerantinine C
PubChem CID: 25058084
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| Compound Synonyms | Jerantinine C, CHEBI:66121, 1067224-92-3, methyl (5alpha,12beta,19alpha)-15-hydroxy-16-methoxy-8-oxo-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate, methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate, methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2,4,6,9,13-pentaene-10-carboxylate, CHEMBL524639, DTXSID401317539, Q27134640 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C22H24N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AMYRFECRZHSHRT-FKBYEOEOSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.477 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.565 |
| Compound Name | Jerantinine C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.169 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6486500482758637 |
| Inchi | InChI=1S/C22H24N2O5/c1-4-21-6-5-17(26)24-8-7-22(20(21)24)13-9-15(25)16(28-2)10-14(13)23-18(22)12(11-21)19(27)29-3/h5-6,9-10,20,23,25H,4,7-8,11H2,1-3H3/t20-,21-,22-/m0/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C(=O)C=C2)C5=CC(=C(C=C5N3)OC)O)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients