Acetylsoyasaponin A5
PubChem CID: 14186217
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| Compound Synonyms | Acetylsoyasaponin A5, Soyasaponin Ae, 117230-34-9, 6-[[9-[3,5-dihydroxy-4-(3,4,5-triacetyloxyoxan-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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid, SEA23034 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 392.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCOCCC6O))O))C=O)O))))OCCCCCC6C)CO)))CCCC6CC=CC6C)CCCC6CCC)C)CC6OCOCCCC6O))OCOCCCC6OC=O)C))))OC=O)C))))OC=O)C)))))))))O)))))))O)))))C)))))))))C)))))C)))))))))CCC6O))O))O |
| Heavy Atom Count | 84.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of soybean (Glycine max). Acetylsoyasaponin A5 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 | 2440.0 |
| 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-triacetyloxyoxan-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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C58H90O26 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 |
| Inchi Key | ONYGLIKHHLDSEF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 17.0 |
| State | Solid |
| Synonyms | Acetylsoyasaponin A5, 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate, acetylsoyasaponin a5 |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, COC(C)=O, COC(C)OC |
| Compound Name | Acetylsoyasaponin A5 |
| Kingdom | Organic compounds |
| Exact Mass | 1202.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1202.57 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1203.3 |
| 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/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-50-39(69)36(66)35(65)30(20-59)79-50/h11,28-47,49-52,59-60,64-71H,12-23H2,1-10H3,(H,72,73) |
| Smiles | CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)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(C(O9)CO)O)O)O)C)C)C)C)(C)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Steroidal saponins |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all