Cularicine
PubChem CID: 442201
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| Compound Synonyms | Cularicine, 2271-08-1, (13S)-14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.03,11.05,9.017,21]henicosa-1(20),3,5(9),10,17(21),18-hexaen-20-ol, C09398, CHEBI:3955, DTXSID40331769, Q27106272 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13S)-14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.03,11.05,9.017,21]henicosa-1(20),3,5(9),10,17(21),18-hexaen-20-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H17NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RUNKBNVIYGVBMW-LBPRGKRZSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.366 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.69 |
| Compound Name | Cularicine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 311.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 311.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9518763565217396 |
| Inchi | InChI=1S/C18H17NO4/c1-19-5-4-10-2-3-13(20)18-17(10)12(19)6-11-7-15-16(22-9-21-15)8-14(11)23-18/h2-3,7-8,12,20H,4-6,9H2,1H3/t12-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5 |
| Nring | 5.0 |
| 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 Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tulipa Gesneriana (Plant) Rel Props:Source_db:cmaup_ingredients