Buxaminone
PubChem CID: 188866
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| Compound Synonyms | Buxaminone, 114333-58-3, 1-((6S,8R,11R,12S,15S,16R)-6-(dimethylamino)-7,7,12,16-tetramethyl-15-tetracyclo(9.7.0.03,8.012,16)octadeca-1(18),2-dienyl)ethanone, 1-[(6S,8R,11R,12S,15S,16R)-6-(dimethylamino)-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethanone, DTXSID60921328, 3-(Dimethylamino)-4,4,14-trimethyl-9,19-cyclo-9,10-secopregna-9(11),10-dien-20-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CCC4CCCC4C3CCC2C1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | CN[C@H]CCC=CC=CC[C@][C@@][C@@H]6CC[C@H]%11C%15C)C))))))C)CC[C@@H]5C=O)C))))))C))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2CC3CCC4CCCC4C3CCC2C1 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 1-[(6S,8R,11R,12S,15S,16R)-6-(dimethylamino)-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H41NO |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2CCC2C1=CCC1CCCC12 |
| Inchi Key | MUTZYCDRKHRPOI-FAXZPQNASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | buxaminone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC=C(C)C=C(C)C, CN(C)C |
| Compound Name | Buxaminone |
| Exact Mass | 383.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.319 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 383.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H41NO/c1-17(28)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(27(6)7)24(21,2)3/h12,16,20-23H,8-11,13-15H2,1-7H3/t20-,21-,22-,23+,25-,26+/m1/s1 |
| Smiles | CC(=O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Papillosa (Plant) Rel Props:Reference:ISBN:9788172362089