Bregenin
PubChem CID: 86277928
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| Compound Synonyms | Bregenin, (+)-Bregenin, 111625-60-6, Pregn-5-en-20-one, 3,14,16,17-tetrahydroxy-, (3beta,14beta,16alpha,17alpha)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@H][C@@]5O)C=O)C)))O))))C))))))))C6))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 1-[(3S,8R,9S,10R,13S,14S,16R,17R)-3,14,16,17-tetrahydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H32O5 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Inchi Key | JDNIGFBXTBYWCN-AXSQLCHVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | bregenin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO |
| Compound Name | Bregenin |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H32O5/c1-12(22)21(26)17(24)11-20(25)16-5-4-13-10-14(23)6-8-18(13,2)15(16)7-9-19(20,21)3/h4,14-17,23-26H,5-11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-,21-/m0/s1 |
| Smiles | CC(=O)[C@@]1([C@@H](C[C@]2([C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Sarcostemma Acidum (Plant) Rel Props:Reference:ISBN:9788185042138