Phyllantidine
PubChem CID: 12314211
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| Compound Synonyms | phyllantidine, (1S,2S,9S)-8,15-dioxa-7-azatetracyclo(7.6.1.01,12.02,7)hexadeca-10,12-dien-14-one, (1S,2S,9S)-8,15-dioxa-7-azatetracyclo[7.6.1.01,12.02,7]hexadeca-10,12-dien-14-one, CHEMBL398499, 38836-07-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CC4CCCCC4C2(C1)C3 |
| Deep Smiles | O=CC=C[C@@]O5)C[C@@H]C=C6))ON[C@H]6CCCC6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Oxazinanes |
| Scaffold Graph Node Level | OC1CC2CCC3CC2(O1)C1CCCCN1O3 |
| Classyfire Subclass | 1,2-oxazinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2S,9S)-8,15-dioxa-7-azatetracyclo[7.6.1.01,12.02,7]hexadeca-10,12-dien-14-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H15NO3 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CC3CC2(O1)C1CCCCN1O3 |
| Inchi Key | CTFXYMMZXWWOFY-MDZLAQPJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | phyllantidine |
| Esol Class | Soluble |
| Functional Groups | CC=CC1=CC(=O)OC1, CN(C)OC |
| Compound Name | Phyllantidine |
| Exact Mass | 233.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 233.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 233.26 |
| 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 |
| Inchi | InChI=1S/C13H15NO3/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(11)17-10/h4-5,7,10-11H,1-3,6,8H2/t10-,11+,13+/m1/s1 |
| Smiles | C1CCN2[C@@H](C1)[C@]34C[C@H](O2)C=CC3=CC(=O)O4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Flueggea Suffruticosa (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:npass_chem_all