Saponin
PubChem CID: 198016
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| Compound Synonyms | SAPONIN, Sapogenins Glycosides, 8047-15-2, sapogenin glycoside, sapogenin glycosides, NSC 104795, NSC-135029, BRN 0078682, CHEBI:26605, MAEBCGDGGATMSC-OSHGGGOQSA-N, NSC246128, Olean-29-al, 13,28-epoxy-3-((O-beta-D-glucopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-O-beta-D-glucopyranosyl-(1-4)-O-(beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)oxy)-16-hydroxy-, (3-beta,16-alpha,20-beta)-, Oleanan-29-al, 13,28-epoxy-3-((O-beta-D-glucopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-O-beta-D-glucopyranosyl-(1-4)-O-(beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)oxy)-16-hydroxy-, (3beta,16alpha,20beta)-, 4-18-00-01515 (Beilstein Handbook Reference) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 422.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2C(CC3CCC4C(CCC5C4CCC46CCC7(CCCCC74)CCC56)C3)CCC(CC3CCCCC3)C2CC2CCCCC2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@@H]OC[C@@H][C@@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CCC[C@@]6C)C[C@H]C[C@@H]6C[C@]C)C=O))CC6)))))CO7)))O))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 85.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2C(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)OCC(OC3CCCCO3)C2OC2CCCCO2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (2R,4S,5R,10S,13R,14R,18S,20R)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C58H94O27 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2C(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)OCC(OC3CCCCO3)C2OC2CCCCO2)OC1 |
| Inchi Key | MAEBCGDGGATMSC-OSHGGGOQSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | cyclamine |
| Functional Groups | CC=O, CO, COC, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Saponin |
| Exact Mass | 1222.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1222.6 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1223.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-46(85-51-45(40(71)37(68)27(19-61)80-51)84-49-43(74)39(70)36(67)26(18-60)79-49)44(83-48-42(73)38(69)35(66)25(17-59)78-48)28(21-76-50)81-47-41(72)34(65)24(63)20-75-47/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,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+,53-,54+,55-,56+,57?,58?/m1/s1 |
| Smiles | C[C@]1(CCC23COC4([C@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C(C6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cyclamen Purpurascens (Plant) Rel Props:Reference:ISBN:9788172360481