Asparoside C
PubChem CID: 158598
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| Compound Synonyms | Asparoside C, 83946-27-4, beta-D-Glucopyranoside, (3beta,5beta,22alpha,25S)-26-(beta-D-glucopyranosyloxy)-22-methoxyfurostan-3-yl O-alpha-L-arabinopyranosyl-(1-4)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-O-(beta-D-glucopyranosyl-(1-2))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 414.0 |
| Hydrogen Bond Donor Count | 15.0 |
| 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 | OCCOCOCCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)OC))CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))OCCC6O))OCOCCCC6O))O))O)))))))COCOCC)CCC6O))O))O))))))))))))CCC6O))O))O |
| Heavy Atom Count | 84.0 |
| 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 | 2140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[4-hydroxy-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H96O27 |
| Scaffold Graph Node Bond Level | C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OC(COC6CCCCO6)C(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 |
| Inchi Key | GIZZBNSMEBLASA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 18.0 |
| Synonyms | asparoside c |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)(C)OC, COC(C)OC |
| Compound Name | Asparoside C |
| Exact Mass | 1212.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1212.61 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1213.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C57H96O27/c1-22(19-74-51-45(70)41(66)38(63)32(17-58)79-51)9-14-57(73-6)23(2)35-31(84-57)16-29-27-8-7-25-15-26(10-12-55(25,4)28(27)11-13-56(29,35)5)78-54-49(83-53-46(71)42(67)39(64)33(18-59)80-53)47(72)48(82-52-43(68)37(62)30(60)20-75-52)34(81-54)21-76-50-44(69)40(65)36(61)24(3)77-50/h22-54,58-72H,7-21H2,1-6H3 |
| Smiles | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC |
| 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 Asparagus Adscendens (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114