Acetylsoyasaponin A3
PubChem CID: 14186194
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| Compound Synonyms | Acetylsoyasaponin A3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 398.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCC)CCCCC6CCCC6CC=CC6C)CCCC6CCCC6OCOCCCC6O))OCOCCOC=O)C))))CCC6OC=O)C))))OC=O)C))))OC=O)C)))))))))O)))))))O))C)C))))C)))))))))C)))))C))))OCOCC=O)O))CCC6OCOCCCC6O))O))O)))))))O))O |
| Heavy Atom Count | 87.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of soybean (Glycine max). Acetylsoyasaponin A3 is found in soy bean and pulses. |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2570.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[9-[3,5-dihydroxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C60H92O27 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 |
| Inchi Key | UDWZSXHXZXHZJR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 19.0 |
| State | Solid |
| Synonyms | Acetylsoyasaponin A3, 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate, acetylsoyasaponin a3 |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, COC(C)=O, COC(C)OC |
| Compound Name | Acetylsoyasaponin A3 |
| Kingdom | Organic compounds |
| Exact Mass | 1244.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1244.58 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1245.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C60H92O27/c1-25(62)76-23-33-43(79-26(2)63)46(80-27(3)64)47(81-28(4)65)54(82-33)84-42-32(67)22-78-52(41(42)72)87-49-48(73)55(5,6)20-30-29-12-13-35-57(8)16-15-36(58(9,24-61)34(57)14-17-60(35,11)59(29,10)19-18-56(30,49)7)83-53-45(39(70)38(69)44(85-53)50(74)75)86-51-40(71)37(68)31(66)21-77-51/h12,30-49,51-54,61,66-73H,13-24H2,1-11H3,(H,74,75) |
| Smiles | CC(=O)OCC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(C(CC4C3(CCC5(C4=CCC6C5(CCC7C6(CCC(C7(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpene saponins |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all