Jerantinine E
PubChem CID: 25058086
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| Compound Synonyms | Jerantinine E, CHEBI:66123, 1067224-94-5, Methyl (5alpha,12beta,19alpha)-15-hydroxy-16-methoxy-2,3-didehydroaspidospermidine-3-carboxylate, methyl (1R,12S,19S)-12-ethyl-4-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate, methyl (1R,12S,19S)-12-ethyl-4-hydroxy-5-methoxy-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2,4,6,9-tetraene-10-carboxylate, CHEMBL496470, DTXSID201317757, Q27134644 |
|---|---|
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,12S,19S)-12-ethyl-4-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H28N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZURZSBHWLYFFBR-FKBYEOEOSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.194 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.24 |
| Compound Name | Jerantinine E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.07132262857143 |
| Inchi | InChI=1S/C22H28N2O4/c1-4-21-6-5-8-24-9-7-22(20(21)24)14-10-16(25)17(27-2)11-15(14)23-18(22)13(12-21)19(26)28-3/h10-11,20,23,25H,4-9,12H2,1-3H3/t20-,21-,22-/m0/s1 |
| Smiles | CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC(=C(C=C5NC4=C(C2)C(=O)OC)OC)O |
| 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