Luciculine
PubChem CID: 17749282
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| Compound Synonyms | Luciculine, Napelline, 5008-52-6, 6PPC7UD22E, (1R,2R,4S,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol, UNII-6PPC7UD22E, BRN 0041883, NAPELLINE [MI], 4-21-00-02584 (Beilstein Handbook Reference), 12,3,6A-ETHANYLYLIDENE-9,11A-METHANOAZULENO(2,1-B)AZOCINE-6,8,11-TRIOL, 1-ETHYLTETRADECAHYDRO-3-METHYL-10-METHYLENE-,(3R,6S,6AR,6BR,8S,9R,11R,11AR,12R,12AR,14R)-, 7,20-CYCLOVEATCHANE-1,12,15-TRIOL, 21-ETHYL-4-METHYL-16-METHYLENE-, (1-.ALPHA.,12-.ALPHA., 15-.BETA.)-, 7,20-Cycloveatchane-1,12,15-triol, 21-ethyl-4-methyl-16-methylene-, (1-alpha,12-alpha, 15-beta)- |
|---|---|
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,4S,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H33NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AZAZKLKDEOMJBJ-AFJRDBIPSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.033 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.271 |
| Compound Name | Luciculine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 359.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7778116 |
| Inchi | InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14+,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4C[C@@H]([C@H](C5)C(=C)[C@H]6O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all