3-((2,6-Dideoxy-3beta-O-methyl-lyxo-hexopyranosyl)oxy)-12alpha,20-epoxy-2beta-hydroxy-14beta,17alpha-pregn-5-ene-11,15-dione
PubChem CID: 118705172
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| Compound Synonyms | Digifolein, 6877-39-0, EINECS 229-982-0, 3-((2,6-Dideoxy-3beta-O-methyl-lyxo-hexopyranosyl)oxy)-12alpha,20-epoxy-2beta-hydroxy-14beta,17alpha-pregn-5-ene-11,15-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3C(C)C4C5CCC(CC6CCCCC6)CC5CCC4C1C23 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@@H]C[C@H]O[C@@H]CC=CC[C@@H]C[C@]6C[C@@H]%10O)))C))C=O)[C@H]C[C@@H]6C=O)CC5[C@H]O8)C))))))C))))))))))))O[C@@H][C@@H]6O))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2COC3C(O)C4C5CCC(OC6CCCCO6)CC5CCC4C1C23 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,7R,8S,10R,13R,15R)-8-hydroxy-7-[(2S,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H40O8 |
| Scaffold Graph Node Bond Level | O=C1C2OCC3CC(=O)C(C4CC=C5CC(OC6CCCCO6)CCC5C14)C32 |
| Inchi Key | QEFALKLEMZRSQY-ZNBLYXSBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | digifolein |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, COC, C[C@H](OC)OC |
| Compound Name | 3-((2,6-Dideoxy-3beta-O-methyl-lyxo-hexopyranosyl)oxy)-12alpha,20-epoxy-2beta-hydroxy-14beta,17alpha-pregn-5-ene-11,15-dione |
| Exact Mass | 504.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 504.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H40O8/c1-12-16-9-17(29)22-15-7-6-14-8-19(36-21-10-20(33-5)24(31)13(2)34-21)18(30)11-27(14,3)23(15)25(32)26(35-12)28(16,22)4/h6,12-13,15-16,18-24,26,30-31H,7-11H2,1-5H3/t12-,13-,15+,16?,18+,19-,20-,21+,22+,23?,24+,26+,27+,28?/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@H]4[C@H]5C(=O)CC6C5([C@H](C(=O)C4[C@]3(C[C@@H]2O)C)O[C@@H]6C)C)OC)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 Digitalis Lanata (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729