Evonoside
PubChem CID: 3037150
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| Compound Synonyms | Evonoside, Evonosid [German], Evonosid, 34431-62-4, NS00093813 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 284.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | OC[C@H]O[C@H]O[C@H][C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@]C6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@@H][C@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))C))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,13R,17R)-14-hydroxy-3-[(2R,3R,4R,5S,6S)-5-hydroxy-6-methyl-3,4-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H64O18 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC23)CO1 |
| Inchi Key | XGXBZAKHPZJFOQ-RRAKZCAWSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | evonoside |
| Functional Groups | CC1=CC(=O)OC1, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Evonoside |
| Exact Mass | 844.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 844.409 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 844.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H64O18/c1-17-27(45)34(58-36-32(50)30(48)28(46)24(14-42)56-36)35(59-37-33(51)31(49)29(47)25(15-43)57-37)38(54-17)55-20-6-9-39(2)19(13-20)4-5-23-22(39)7-10-40(3)21(8-11-41(23,40)52)18-12-26(44)53-16-18/h12,17,19-25,27-38,42-43,45-52H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,24+,25+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36+,37+,38-,39-,40+,41?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5(C4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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 Corchorus Olitorius (Plant) Rel Props:Reference:ISBN:9788172360481