3-Epimacronine
PubChem CID: 375117
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| Compound Synonyms | 3-Epimacronine, 3-epi-Macronine, NSC654241, CHEBI:31115, (+)-3-Epimacronine, (1S,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-11-one, 3-Epimacronin, (1S,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo(11.7.0.01,16.02,10.04,8)icosa-2,4(8),9,19-tetraen-11-one, CHEMBL1976572, (1S,13S,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo(11.7.0.01,16.02,10.04,8)icosa-2,4(8),9,19-tetraen-11-one, (1S,13S,16S,18S)-18-Methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-11-one, NSC-654241, NCI60_018833, Q27114145, 17322-73-5, 8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-8-one, 3,4,4a,5,6,6a-hexahydro-3-methoxy-5-methyl-, (3S,4aS,6aR,13bS)- |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C18H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YEISBJOTHHFANE-NJVUAGGXSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.934 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.218 |
| Compound Name | 3-Epimacronine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 329.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.267282400000001 |
| Inchi | InChI=1S/C18H19NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3/t10-,15+,16+,18+/m1/s1 |
| Smiles | CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4C(=O)O2)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligularia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients