Agavoside G
PubChem CID: 3041804
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| Compound Synonyms | Furostan-12-one, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranosyloxy)-26-beta-D-glucopyranosyloxy)-22-hydroxy-, (3-beta,5-alpha,22-alpha,25R)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 521.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCC(CC7CCCCC7)C6CC6CCCCC6)CC5)CC4)CC3CCC2C2CC3CC(CCCCCC4CCCCC4)CC3C12 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | OCCOCOCCCCCC6)CCCC6CC=O)CC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))OCOCCCC6O))O))O)))))))O))))))))))))O))O |
| Heavy Atom Count | 95.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2530.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-[5-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(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-6-hydroxy-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-10-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C62H102O33 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12 |
| Inchi Key | RYNILKIIIYRQCG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 20.0 |
| Synonyms | agavoside g |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, COC(C)(C)O, COC(C)OC |
| Compound Name | Agavoside G |
| Exact Mass | 1374.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1374.63 |
| Hydrogen Bond Acceptor Count | 33.0 |
| Molecular Weight | 1375.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 41.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C62H102O33/c1-21(19-83-54-46(78)42(74)39(71)31(15-63)87-54)8-11-62(82)22(2)36-30(95-62)13-28-26-7-6-24-12-25(9-10-60(24,4)27(26)14-35(68)61(28,36)5)86-57-48(80)43(75)50(33(17-65)89-57)91-58-49(81)44(76)51(34(18-66)90-58)92-59-53(94-56-47(79)41(73)37(69)23(3)85-56)52(40(72)32(16-64)88-59)93-55-45(77)38(70)29(67)20-84-55/h21-34,36-59,63-67,69-82H,6-20H2,1-5H3 |
| Smiles | CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O |
| 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 Agave Americana (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Agave Cantala (Plant) Rel Props:Reference:ISBN:9788172362140