Pinnarine
PubChem CID: 53356216
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| Compound Synonyms | Pinnarine, (1S,5R,6S,7E,9R,10Z,16E,19R)-11-chloro-9-hydroxy-6,16-dimethyl-14-oxa-23-azatricyclo(17.3.1.01,5)tricosa-7,10,16-trien-15-one, (1S,5R,6S,7E,9R,10Z,16E,19R)-11-chloro-9-hydroxy-6,16-dimethyl-14-oxa-23-azatricyclo[17.3.1.01,5]tricosa-7,10,16-trien-15-one, CHEBI:68106, Q27136597 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCC2CCCC23CCCC(CCC1)C3 |
| Deep Smiles | O[C@@H]/C=C/[C@H]C)[C@H]CCC[C@]5CCC[C@@H]N6)C/C=C/C=O)OCC/C=C/%22)/Cl))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCCC2CCCC3(CCCC3CCCCCCCCO1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 656.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,5R,6S,7E,9R,10Z,16E,19R)-11-chloro-9-hydroxy-6,16-dimethyl-14-oxa-23-azatricyclo[17.3.1.01,5]tricosa-7,10,16-trien-15-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H34ClNO3 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2CCCC3(CCCC3CC=CCC=CCCO1)N2 |
| Inchi Key | YETAKRZPZUKKMS-IBSBDYNISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | pinnarin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(Cl)=C/C, C/C=C(C)C(=O)OC, C/C=C/C, CNC, CO |
| Compound Name | Pinnarine |
| Exact Mass | 407.223 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.223 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 408.0 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H34ClNO3/c1-16-8-10-20(26)15-18(24)11-14-28-22(27)17(2)7-9-19-5-3-12-23(25-19)13-4-6-21(16)23/h7-8,10,15-16,19-21,25-26H,3-6,9,11-14H2,1-2H3/b10-8+,17-7+,18-15-/t16-,19+,20+,21+,23+/m0/s1 |
| Smiles | C[C@H]1/C=C/[C@H](/C=C(/CCOC(=O)/C(=C/C[C@H]2CCC[C@@]3([C@@H]1CCC3)N2)/C)\Cl)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18211259