Dihydrosecurinine
PubChem CID: 5316736
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| Compound Synonyms | Dihydrosecurinine, CHEBI:229103, (2S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-10-en-13-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CC2(C1)C1CCCCC31 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O=CCC=CCCCC6O9)[C@@H]CCCCN96 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Indolizidines |
| Scaffold Graph Node Level | OC1CC2CCC3CC2(O1)C1CCCCN31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-10-en-13-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H17NO2 |
| Scaffold Graph Node Bond Level | O=C1CC2=CCC3CC2(O1)C1CCCCN31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIZZYKKFXRFBKY-AKJDGMEZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7692307692307693 |
| Logs | -1.643 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.181 |
| Synonyms | dihydrosecurinine |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CN(C)C, COC(C)=O |
| Compound Name | Dihydrosecurinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 219.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 219.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 219.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8484607999999993 |
| Inchi | InChI=1S/C13H17NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4,10-11H,1-3,5-8H2/t10?,11-,13?/m0/s1 |
| Smiles | C1CCN2[C@@H](C1)C34CC2CC=C3CC(=O)O4 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Corydalis Ledebouriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corydalis Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Flueggea Suffruticosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/14087711 - 6. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Phyllanthus Fraternus (Plant) Rel Props:Reference:ISBN:9788172362461 - 9. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all