Palustrine
PubChem CID: 442867
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| Compound Synonyms | Palustrine, (13S,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one, 22324-44-3, C10608, AC1L9DJH, (13S,17S)-17-((1S)-1-hydroxypropyl)-1,5,10-triazabicyclo(11.4.0)heptadec-14-en-11-one, CHEBI:7902, DTXSID20944972, NS00094142, Q27107609, 13-(1-Hydroxypropyl)-1,4,5,6,7,8,9,10,11,13,14,16a-dodecahydropyrido[2,1-d][1,5,9]triazacyclotridecin-2-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCC2CCCCC2C1 |
| Np Classifier Class | Polyamines |
| Deep Smiles | CC[C@@H][C@@H]CC=C[C@H]N6CCCNCCCCNC=O)C%13)))))))))))))))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CC2CCCCN2CCCNCCCCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (13S,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H31N3O2 |
| Scaffold Graph Node Bond Level | O=C1CC2C=CCCN2CCCNCCCCN1 |
| Inchi Key | YBZUGUWOQLUNKD-PMPSAXMXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | palustrine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CNC, CNC(C)=O, CO |
| Compound Name | Palustrine |
| Exact Mass | 309.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.242 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 309.4 |
| 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/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)/t14-,15+,16+/m1/s1 |
| Smiles | CC[C@@H]([C@@H]1CC=C[C@H]2N1CCCNCCCCNC(=O)C2)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Arvense (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:ISBN:9788185042053