Cularimine
PubChem CID: 442211
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| Compound Synonyms | Cularimine, 479-42-5, (10S)-5,6,17-trimethoxy-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene, C09410, CHEBI:3957, DTXSID30331773, Q27106274 |
|---|---|
| Topological Polar Surface Area | 49.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10S)-5,6,17-trimethoxy-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KTKYPZQQXSZXCE-ZDUSSCGKSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.05 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.754 |
| Compound Name | Cularimine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.830956000000001 |
| Inchi | InChI=1S/C19H21NO4/c1-21-14-5-4-11-6-7-20-13-8-12-9-16(22-2)17(23-3)10-15(12)24-19(14)18(11)13/h4-5,9-10,13,20H,6-8H2,1-3H3/t13-/m0/s1 |
| Smiles | COC1=C2C3=C(CCN[C@H]3CC4=CC(=C(C=C4O2)OC)OC)C=C1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Claviculata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dicentra Cucullaria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dicentra Eximia (Plant) Rel Props:Source_db:cmaup_ingredients