Agavoside F
PubChem CID: 85112556
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| Compound Synonyms | Agaveside F, Agavoside F |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 529.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCC(CC7CCC(CC8CCCCC8)CC7CC7CCCCC7)C6CC6CCCCC6)CC5)CC4)CC3CCC2C2CC3CC4(CCCCC4)CC3C12 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OCCOCOCCCCCC6)CCCC6CC=O)CC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))OCOCCO))CCC6OCOCCCC6O))O))O)))))))OCOCC)CCC6OCOCC)CCC6O))O))O)))))))O))OCOCC)CCC6O))O))O))))))))))))O))))))))))))O))O |
| Heavy Atom Count | 103.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | From the famine food Agave americana. Agavoside F is found in green vegetables. |
| Scaffold Graph Node Level | OC1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7OCC(OC8CCCCO8)CC7OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2840.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-[5-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-4-[4-hydroxy-6-methyl-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -5.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C68H110O35 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7OCC(OC8CCCCO8)CC7OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 |
| Inchi Key | JNWOJVVOILIUQX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 17.0 |
| Synonyms | Agaveside F, Agavoside F, agavoside f |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, COC(C)(C)OC, COC(C)OC |
| Compound Name | Agavoside F |
| Kingdom | Organic compounds |
| Exact Mass | 1486.68 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1486.68 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1487.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 46.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C68H110O35/c1-22-10-13-68(89-20-22)23(2)38-33(103-68)15-31-29-9-8-27-14-28(11-12-66(27,6)30(29)16-37(73)67(31,38)7)93-62-50(85)45(80)54(35(18-70)95-62)98-63-51(86)46(81)55(36(19-71)96-63)99-65-58(102-59-47(82)41(76)32(72)21-88-59)56(42(77)34(17-69)94-65)100-64-57(101-61-49(84)44(79)40(75)25(4)91-61)52(87)53(26(5)92-64)97-60-48(83)43(78)39(74)24(3)90-60/h22-36,38-65,69-72,74-87H,8-21H2,1-7H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)C)OC2C(C(C(C(O2)C)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)C)C)C)OC1 |
| 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 Agave Americana (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Agave Cantala (Plant) Rel Props:Reference:ISBN:9788172362140