Lochnericine
PubChem CID: 11382599
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| Compound Synonyms | Lochnericine, (-)-Lochnericine, 72058-36-7, Lochnericine [MI], Lochnericine, (-)-, UNII-WY97J4B4AM, WY97J4B4AM, CHEBI:6510, methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate, (5alpha,6alpha,7alpha,12beta,19alpha)-2,3-Didehydro-6,7-epoxyaspidospermidine-3-carboxylic acid methyl ester, Aspidospermidine-3-carboxylic acid, 2,3-didehydro-6,7-epoxy-, methyl ester, (5alpha,6alpha,7alpha,12R,19alpha)-, ASPIDOSPERMIDINE-3-CARBOXYLIC ACID, 2,3-DIDEHYDRO-6,7-EPOXY-, METHYL ESTER, (5.ALPHA.,6.ALPHA.,7.ALPHA.,12R,19.ALPHA.)-, methyl 5alpha,6alpha,7alpha,12beta,19alpha-2,3-didehydro-6,7-epoxyaspidospermidine-3-carboxylate, (5alpha,12R,19alpha)-2,3-Didehydro-6alpha,7alpha-epoxyaspidospermidine-3-carboxylic acid methyl ester, DTXSID80312234, methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo(10.7.1.01,9.02,7.013,15.017,20)icosa-2,4,6,9-tetraene-10-carboxylate, SCHEMBL6535297, CHEMBL2011514, DTXCID80263358, AKOS040752642, FS-9271, NS00094486, (5a,6a,7a,12b,19a)-2,3-Didehydro-6,7-epoxyaspidospermidine-3-carboxylate methyl ester, (5a,6a,7a,12b,19a)-2,3-Didehydro-6,7-epoxyaspidospermidine-3-carboxylic acid methyl ester, (5.ALPHA.,6.ALPHA.,7.ALPHA.,12.BETA.,19.ALPHA.)-2,3-DIDEHYDRO-6,7-EPOXYASPIDOSPERMIDINE-3-CARBOXYLIC ACID METHYL ESTER, (5alpha,6alpha,7alpha,12beta,19alpha)-2,3-Didehydro-6,7-epoxyaspidospermidine-3-carboxylate methyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))[C@H]O[C@H]3CN7CC%10))))))))))cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,12S,13R,15S,20R)-12-ethyl-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 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O3 |
| Scaffold Graph Node Bond Level | C1=C2Nc3ccccc3C23CCN2CC4OC4C(C1)C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AUVZFRDLRJQTQF-KXEYLTKFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.086 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.057 |
| Synonyms | lochnericine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, C[C@@H]1O[C@@H]1C, cNC(C)=C(C)C(=O)OC |
| Compound Name | Lochnericine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5917600307692314 |
| Inchi | InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Pusillus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all