3-[(6-Deoxyhexopyranosyl)oxy]-5,14-dihydroxy-19-oxobufa-20,22-dienolide
PubChem CID: 30097
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| Compound Synonyms | DTXSID10942442, 3-[(6-Deoxyhexopyranosyl)oxy]-5,14-dihydroxy-19-oxobufa-20,22-dienolide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)CC1 |
| Np Classifier Class | Bufadienolides |
| Deep Smiles | O=C[C@]CC[C@@H]C[C@@]6O)CCCC%10CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C))))))))))O[C@H]OCC)[C@H]CC6O))O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42O10 |
| Scaffold Graph Node Bond Level | O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)co1 |
| Inchi Key | HNNFRQFXBWSJBX-YWRJWMALSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | desgluco-hellebrin, desglucohellebrin |
| Esol Class | Soluble |
| Functional Groups | CC=O, CO, CO[C@@H](C)OC, c=O, coc |
| Compound Name | 3-[(6-Deoxyhexopyranosyl)oxy]-5,14-dihydroxy-19-oxobufa-20,22-dienolide |
| Exact Mass | 562.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 562.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H42O10/c1-16-23(33)24(34)25(35)26(39-16)40-18-5-10-28(15-31)20-6-9-27(2)19(17-3-4-22(32)38-14-17)8-12-30(27,37)21(20)7-11-29(28,36)13-18/h3-4,14-16,18-21,23-26,33-37H,5-13H2,1-2H3/t16?,18-,19+,20?,21?,23+,24?,25?,26+,27+,28-,29-,30-/m0/s1 |
| Smiles | CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Helleborus Niger (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Helleborus Viridis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300