Jerantinine B
PubChem CID: 25058083
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| Compound Synonyms | Jerantinine B, CHEBI:66120, 10-hydroxy-11-methoxytabersonine alpha-epoxide, 1067224-91-2, methyl (5alpha,6alpha,7alpha,12beta,19alpha)-15-hydroxy-16-methoxy-2,3-didehydro-6,7-epoxyaspidospermidine-3-carboxylate, methyl (1R,12S,13R,15S,20R)-12-ethyl-4-hydroxy-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate, methyl (1R,12S,13R,15S,20R)-12-ethyl-4-hydroxy-5-methoxy-14-oxa-8,17-diazahexacyclo(10.7.1.01,9.02,7.013,15.017,20)icosa-2,4,6,9-tetraene-10-carboxylate, CHEMBL446954, DTXSID701317514, Q27134638 |
|---|---|
| Topological Polar Surface Area | 83.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,12S,13R,15S,20R)-12-ethyl-4-hydroxy-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C22H26N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BECBFSXLBJGONE-DIMUUIPOSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.504 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.884 |
| Compound Name | Jerantinine B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5540492482758634 |
| Inchi | InChI=1S/C22H26N2O5/c1-4-21-9-11(19(26)28-3)17-22(5-6-24(20(21)22)10-16-18(21)29-16)12-7-14(25)15(27-2)8-13(12)23-17/h7-8,16,18,20,23,25H,4-6,9-10H2,1-3H3/t16-,18-,20-,21+,22-/m0/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC(=C(C=C6N3)OC)O)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients