Sarsaparilloside
PubChem CID: 441895
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| Compound Synonyms | Sarsaparilloside, 24333-07-1, UNII-U360IFF89W, U360IFF89W, beta-D-Glucopyranoside, (3beta,5beta,22alpha,25S)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-O-(beta-D-glucopyranosyl-(1->2))-O-(beta-D-glucopyranosyl-(1->6))-, C08911, CHEBI:9038, DTXSID30331657, Q27108229, .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,5.BETA.,22.ALPHA.,25S)-26-(.BETA.-D-GLUCOPYRANOSYLOXY)-22-HYDROXYFUROSTAN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->2))-O-(.BETA.-D-GLUCOPYRANOSYL-(1->6))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 445.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CC(CCC8CCCCC8)C(CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 |
| Np Classifier Class | Furostane steroids |
| 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@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)O)CC[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C)))))))))C))))))O[C@@H][C@H][C@@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@@H][C@H]6O))O))O)))))))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 85.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OC(COC6CCCCO6)C(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 37.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H96O28 |
| Scaffold Graph Node Bond Level | C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OC(COC6CCCCO6)C(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 |
| Inchi Key | SUHZCFHVHYUSEP-UVSPAHOSSA-N |
| Rotatable Bond Count | 18.0 |
| Synonyms | sarsaparilloside |
| Functional Groups | CO, CO[C@@H](C)OC, C[C@@](C)(O)OC |
| Compound Name | Sarsaparilloside |
| Exact Mass | 1228.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1228.61 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1229.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C57H96O28/c1-21(19-75-50-43(69)40(66)36(62)30(16-58)79-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-54-49(84-53-46(72)42(68)38(64)32(18-60)81-53)47(73)48(83-52-45(71)39(65)35(61)23(3)77-52)33(82-54)20-76-51-44(70)41(67)37(63)31(17-59)80-51/h21-54,58-74H,6-20H2,1-5H3/t21-,22-,23-,24+,25-,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48+,49+,50+,51+,52-,53-,54+,55-,56-,57+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[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)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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 Smilax Aristolochiifolia (Plant) Rel Props:Reference:ISBN:9780387706375