Asparogoside C
PubChem CID: 3042720
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| Compound Synonyms | Asparogoside C, 60267-23-4, DTXSID90975677, beta-D-Glucopyranoside, (3-beta,5-beta,25S)-spirostan-3-yl 3-O-beta-D-glucopyranosyl-, NS00094583, Spirostan-3-yl 3-O-hexopyranosylhexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]OCCC[C@]CC6)CCCC6CC[C@]C6C[C@H][C@@H]5[C@H]C)CO5)CC[C@@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,5'S,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H64O13 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2)OC1 |
| Inchi Key | ZJCKMLSMXPLTKX-GMUIGVSZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | asparagoside c, asparogoside c |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC(C)(C)OC, CO[C@@H](C)OC |
| Compound Name | Asparogoside C |
| Exact Mass | 740.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.435 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 740.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-33(46)34(30(43)27(16-41)50-36)51-35-32(45)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20?,21?,22?,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,34-,35-,36+,37-,38-,39?/m0/s1 |
| Smiles | C[C@H]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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 Officinalis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084