Asparanin C
PubChem CID: 158604
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| Compound Synonyms | 83997-41-5, Asparanin C, DTXSID601004257, Spirostan-3-yl 6-deoxyhexopyranosyl-(1->6)-[pentopyranosyl-(1->4)]hexopyranoside, beta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-ylO-alpha-L-arabinopyranosyl-(1-4)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CCC2CC2CCCCC2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | CCCCCOC6))OCCC5C))CCC5)CCCCCC6CC%10)))C)CCCC6)OCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))OCOCCCC6O))O))O))))))))))))))))))))C |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OCC2OC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)CCC2OC2CCCCO2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[4,5-dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-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 | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H72O16 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2OC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)CCC2OC2CCCCO2)OC1 |
| Inchi Key | QLZSPAKBIBSDEQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | asparanin c |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)(C)OC, COC(C)OC |
| Compound Name | Asparanin C |
| Exact Mass | 856.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 856.482 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 857.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C44H72O16/c1-19-8-13-44(55-16-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)57-41-37(52)34(49)38(59-40-35(50)32(47)27(45)17-53-40)29(58-41)18-54-39-36(51)33(48)31(46)21(3)56-39/h19-41,45-52H,6-18H2,1-5H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(CO9)O)O)O)O)O)C)C)C)OC1 |
| 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