Panicutine
PubChem CID: 44566630
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| Compound Synonyms | panicutine, CHEBI:66726, ((1R,3S,5R,8R,9S,11S,14R,17R,18R)-5,7-dimethyl-12-methylidene-10,16-dioxo-7-azahexacyclo(9.6.2.01,8.05,17.09,14.014,18)nonadecan-3-yl) acetate, [(1R,3S,5R,8R,9S,11S,14R,17R,18R)-5,7-dimethyl-12-methylidene-10,16-dioxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl] acetate, 78174-97-7, CHEMBL518069, DTXSID201030337, Q7131120 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CC(C)C4C5CCCC46C(CC5)C2C(C)C1CC36 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CC=O)O[C@H]C[C@@]C)CN[C@H][C@@]C8)[C@@H]6C=O)C[C@][C@H]6C[C@H]C=O)[C@H]%116))C=C)C6)))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CC(O)C4C5CCCC46C(NC5)C2C(O)C1CC36 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 865.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,3S,5R,8R,9S,11S,14R,17R,18R)-5,7-dimethyl-12-methylidene-10,16-dioxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H29NO4 |
| Scaffold Graph Node Bond Level | C=C1CC23CC(=O)C4C5CCCC46C(NC5)C2C(=O)C1CC36 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CKNLFSFBGRRFCB-OETVPYRWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.782608695652174 |
| Logs | -4.33 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.195 |
| Synonyms | heterophylloidine, panicutine |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=O, CN(C)C |
| Compound Name | Panicutine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 383.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 383.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9046256000000006 |
| Inchi | InChI=1S/C23H29NO4/c1-11-6-22-9-15(26)19-21(3)7-13(28-12(2)25)8-23(19)16(22)5-14(11)18(27)17(22)20(23)24(4)10-21/h13-14,16-17,19-20H,1,5-10H2,2-4H3/t13-,14-,16+,17+,19+,20+,21-,22+,23+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@]2(CN([C@@H]3[C@H]4C(=O)[C@H]5C[C@H]6[C@]3(C1)[C@@H]2C(=O)C[C@]64CC5=C)C)C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Heterophyllum (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Delphinium Denudatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all