Asparagoside G
PubChem CID: 3042722
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| Compound Synonyms | Asparagoside G, 60267-27-8, DTXSID10975679, beta-D-Glucopyranoside, (3-beta,5-beta,22-alpha,25S)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl O-beta-D-glucopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-4))-, 3-{[Hexopyranosyl-(1->3)-[hexopyranosyl-(1->4)]hexopyranosyl]oxy}-22-hydroxyfurostan-27-yl hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 387.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8)C(CC8CCCCC8)C7)CC6CCC54)C3C2)CC1 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))O)))))))OCOCCO))CCC6O))O))O)))))))O |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)C(OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-[6-hydroxy-16-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C51H86O24 |
| Scaffold Graph Node Bond Level | C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)C(OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 |
| Inchi Key | RZZKWHQUBSTBSP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 16.0 |
| State | Solid |
| Synonyms | asparagoside g |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)(C)O, COC(C)OC |
| Compound Name | Asparagoside G |
| Kingdom | Organic compounds |
| Exact Mass | 1082.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1082.55 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1083.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C51H86O24/c1-20(19-67-45-39(62)36(59)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-48-42(65)44(74-47-41(64)38(61)35(58)30(17-54)71-47)43(31(18-55)72-48)73-46-40(63)37(60)34(57)29(16-53)70-46/h20-48,52-66H,5-19H2,1-4H3 |
| Smiles | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Steroidal saponins |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084