Soladulcoside B
PubChem CID: 3083259
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| Compound Synonyms | Soladulcoside B, 3beta,23alpha-Dihydroxy-5alpha-spirostan-26-one 3-O-alpha-rhamnopyranosyl (1-2)-(alpha-rhamnopyranosyl-(1-4))-beta-glucopyranoside, Spirostan-26-one, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-4))-beta-D-glucopyranosyl)oxy)-23-hydroxy-, (3beta,5alpha,23S,25R)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2(C1)CC1CC3C(CCC4C5CCC(CC6CCCC(CC7CCCCC7)C6CC6CCCCC6)CC5CCC43)C1C2 |
| Np Classifier Class | Furostane steroids, Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)CO5)OC=O)[C@@H]C[C@@H]6O)))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 63.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)O2)O1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (1R,2S,3'R,4S,5'S,7S,8R,9S,12S,13S,16S,18S)-5'-hydroxy-16-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H72O18 |
| Scaffold Graph Node Bond Level | O=C1CCCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)O2)O1 |
| Inchi Key | HYJKJYCNHQELHC-FVQRPIGGSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | soladulcoside b |
| Functional Groups | CO, COC(C)(C)OC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Soladulcoside B |
| Exact Mass | 900.472 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 900.472 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 901.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C45H72O18/c1-17-13-28(47)45(63-39(17)55)18(2)29-26(62-45)15-25-23-8-7-21-14-22(9-11-43(21,5)24(23)10-12-44(25,29)6)58-42-38(61-41-36(54)34(52)31(49)20(4)57-41)37(32(50)27(16-46)59-42)60-40-35(53)33(51)30(48)19(3)56-40/h17-38,40-42,46-54H,7-16H2,1-6H3/t17-,18+,19+,20+,21+,22+,23-,24+,25+,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38-,40+,41+,42+,43+,44+,45?/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](C2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1=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 Solanum Dulcamara (Plant) Rel Props:Reference:ISBN:9788185042145