4-Hydroxyspartein-2-one
PubChem CID: 442958
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| Compound Synonyms | Nuttalline, 4-Hydroxyspartein-2-one, DTXSID30946028, (1R,2R,4S,9S,10S)-4-Hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one, 4 beta-hydroxylupanine, (1R,2R,4S,9S,10S)-4-hydroxy-7,15-diazatetracyclo(7.7.1.02,7.010,15)heptadecan-6-one, C10776, CHEBI:7659, CHEBI:181921, DTXCID901374324 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C3CC4CCCCC4C(C3)CC12 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O[C@@H]CC=O)N[C@H]C6)[C@@H]C[C@@H]C6)[C@H]NC6)CCCC6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC1CCCC2C3CC(CN12)C1CCCCN1C3 |
| Classyfire Subclass | Sparteine, lupanine, and related alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,4S,9S,10S)-4-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24N2O2 |
| Scaffold Graph Node Bond Level | O=C1CCCC2C3CC(CN12)C1CCCCN1C3 |
| Inchi Key | GIQKWLHFWBBSSV-IKOXMDCHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | nuttalline |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, CO |
| Compound Name | 4-Hydroxyspartein-2-one |
| Exact Mass | 264.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.184 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 264.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24N2O2/c18-12-6-14-10-5-11(9-17(14)15(19)7-12)13-3-1-2-4-16(13)8-10/h10-14,18H,1-9H2/t10-,11+,12+,13+,14-/m1/s1 |
| Smiles | C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3C[C@@H](CC4=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
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